Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:02:24 UTC

Update Date

2021-09-26 23:03:46 UTC

HMDB ID

HMDB0251650

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole

Description

3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Based on a literature review a significant number of articles have been published on 3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-[2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2h-indazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112111022D          

 29 32  0  0  0  0            999 V2000
    0.4161    4.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    4.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    4.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499    4.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    5.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    5.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    5.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    6.0749    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    3.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.7103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0251650
     RDKit          3D
3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole
 56 59  0  0  0  0  0  0  0  0999 V2000
   -8.2802   -0.0134    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2134   -0.0950   -0.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9192   -0.1080   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6632   -0.0430    1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782   -0.0542    1.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8339   -0.0004    3.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5239   -0.0395    3.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -0.1230    1.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153   -0.1996    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092    1.1359    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325    1.2200   -0.0297 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293    1.1816    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8303    0.0717    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079   -0.0203   -0.5121 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057   -0.5107   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846   -1.7061   -1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334   -2.2290   -1.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440   -1.5553   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264   -0.3821   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4502    0.4712    0.0103 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7463    0.1200   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6327    1.3918    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729    0.3869   -1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441    0.3212   -1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3447   -0.1339    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977   -0.1992   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768   -0.1888   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425   -0.2546   -2.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432   -0.3323   -3.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2133    0.1544   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1130    0.8074    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3137   -0.9573    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4691    0.0208    2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -0.0165    3.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -0.9977    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012   -0.4991    1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301    1.3508   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947    1.9389    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067    1.0042    1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    2.1752    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -0.9089    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    0.2255    1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690   -2.1931   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167   -3.1524   -2.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1357   -1.9482   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145    1.2616    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4538    2.0804    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    1.9204    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5514   -0.3090   -2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476    1.3847   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    0.6077   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -0.7248   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753   -0.2635   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969   -1.2822   -3.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    0.5213   -2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3540   -0.3126   -4.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 14 23  1  0
 23 24  1  0
  8 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 25  5  1  0
 24 11  1  0
 21 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 26 53  1  0
 29 54  1  0
 29 55  1  0
 29 56  1  0
M  END


  Mrv1652309112111022D          

 29 32  0  0  0  0            999 V2000
    0.4161    4.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3909    4.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    4.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499    4.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    5.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4528    5.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459    5.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    6.0749    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    3.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    3.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781    1.7103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 17 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251650

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=NNC(CCN3CCN(CC3)C3=C(C)C(Cl)=CC=C3)=C2C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C22H27ClN4O2/c1-15-17(23)5-4-6-20(15)27-11-9-26(10-12-27)8-7-18-16-13-21(28-2)22(29-3)14-19(16)25-24-18/h4-6,13-14H,7-12H2,1-3H3,(H,24,25)

> <INCHI_KEY>
NDBDQJWWYYALTO-UHFFFAOYSA-N

> <FORMULA>
C22H27ClN4O2

> <MOLECULAR_WEIGHT>
414.93

> <EXACT_MASS>
414.1822538

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.2227593270275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl}-5,6-dimethoxy-2H-indazole

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
4.114477842333333

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.258033556403209

> <JCHEM_PKA_STRONGEST_BASIC>
8.012937695690555

> <JCHEM_POLAR_SURFACE_AREA>
53.620000000000005

> <JCHEM_REFRACTIVITY>
118.43020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl}-5,6-dimethoxy-2H-indazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251650
     RDKit          3D
3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole
 56 59  0  0  0  0  0  0  0  0999 V2000
   -8.2802   -0.0134    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2134   -0.0950   -0.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9192   -0.1080   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6632   -0.0430    1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782   -0.0542    1.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8339   -0.0004    3.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5239   -0.0395    3.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -0.1230    1.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153   -0.1996    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092    1.1359    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325    1.2200   -0.0297 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293    1.1816    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8303    0.0717    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079   -0.0203   -0.5121 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057   -0.5107   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846   -1.7061   -1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334   -2.2290   -1.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440   -1.5553   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264   -0.3821   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4502    0.4712    0.0103 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7463    0.1200   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6327    1.3918    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729    0.3869   -1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441    0.3212   -1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3447   -0.1339    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977   -0.1992   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768   -0.1888   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425   -0.2546   -2.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432   -0.3323   -3.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2133    0.1544   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1130    0.8074    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3137   -0.9573    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4691    0.0208    2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -0.0165    3.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -0.9977    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012   -0.4991    1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301    1.3508   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947    1.9389    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067    1.0042    1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    2.1752    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -0.9089    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    0.2255    1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690   -2.1931   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167   -3.1524   -2.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1357   -1.9482   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145    1.2616    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4538    2.0804    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    1.9204    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5514   -0.3090   -2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476    1.3847   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    0.6077   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -0.7248   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753   -0.2635   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969   -1.2822   -3.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    0.5213   -2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3540   -0.3126   -4.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 14 23  1  0
 23 24  1  0
  8 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 25  5  1  0
 24 11  1  0
 21 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 26 53  1  0
 29 54  1  0
 29 55  1  0
 29 56  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.777   8.411   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.730   8.731   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.760   7.586   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.267   7.907   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.742   9.371   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.712  10.516   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.206  10.195   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0      -0.175  11.340   0.000  0.00  0.00          Cl+0
HETATM    9  N   UNK     0      -1.284   6.122   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       0.222   5.802   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.698   4.337   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.333   3.192   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.839   3.513   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.315   4.977   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.143   1.728   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.650   1.408   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.126  -0.057   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.126  -2.549   0.000  0.00  0.00           N+0
HETATM   25  N   UNK     0       1.220  -1.303   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0       7.591  -2.843   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.925  -2.073   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       7.591   0.237   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.925  -0.533   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    3   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   25                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   17                                                       
CONECT   26   21   27                                                       
CONECT   27   26                                                            
CONECT   28   20   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   64    0
END

COMPND    HMDB0251650
HETATM    1  C1  UNL     1      -8.280  -0.013   0.406  1.00  0.00           C  
HETATM    2  O1  UNL     1      -7.213  -0.095  -0.515  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.919  -0.108  -0.025  1.00  0.00           C  
HETATM    4  C3  UNL     1      -5.663  -0.043   1.327  1.00  0.00           C  
HETATM    5  C4  UNL     1      -4.378  -0.054   1.830  1.00  0.00           C  
HETATM    6  N1  UNL     1      -3.834  -0.000   3.058  1.00  0.00           N  
HETATM    7  N2  UNL     1      -2.524  -0.039   3.008  1.00  0.00           N  
HETATM    8  C5  UNL     1      -2.201  -0.123   1.680  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.815  -0.200   1.125  1.00  0.00           C  
HETATM   10  C7  UNL     1      -0.509   1.136   0.526  1.00  0.00           C  
HETATM   11  N3  UNL     1       0.832   1.220  -0.030  1.00  0.00           N  
HETATM   12  C8  UNL     1       1.829   1.182   1.017  1.00  0.00           C  
HETATM   13  C9  UNL     1       2.830   0.072   0.831  1.00  0.00           C  
HETATM   14  N4  UNL     1       3.308  -0.020  -0.512  1.00  0.00           N  
HETATM   15  C10 UNL     1       4.606  -0.511  -0.758  1.00  0.00           C  
HETATM   16  C11 UNL     1       4.785  -1.706  -1.468  1.00  0.00           C  
HETATM   17  C12 UNL     1       6.033  -2.229  -1.724  1.00  0.00           C  
HETATM   18  C13 UNL     1       7.144  -1.555  -1.268  1.00  0.00           C  
HETATM   19  C14 UNL     1       7.026  -0.382  -0.569  1.00  0.00           C  
HETATM   20 CL1  UNL     1       8.450   0.471   0.010  1.00  0.00          CL  
HETATM   21  C15 UNL     1       5.746   0.120  -0.327  1.00  0.00           C  
HETATM   22  C16 UNL     1       5.633   1.392   0.422  1.00  0.00           C  
HETATM   23  C17 UNL     1       2.473   0.387  -1.602  1.00  0.00           C  
HETATM   24  C18 UNL     1       1.044   0.321  -1.112  1.00  0.00           C  
HETATM   25  C19 UNL     1      -3.345  -0.134   0.921  1.00  0.00           C  
HETATM   26  C20 UNL     1      -3.598  -0.199  -0.433  1.00  0.00           C  
HETATM   27  C21 UNL     1      -4.877  -0.189  -0.947  1.00  0.00           C  
HETATM   28  O2  UNL     1      -5.143  -0.255  -2.318  1.00  0.00           O  
HETATM   29  C22 UNL     1      -4.043  -0.332  -3.196  1.00  0.00           C  
HETATM   30  H1  UNL     1      -9.213   0.154  -0.169  1.00  0.00           H  
HETATM   31  H2  UNL     1      -8.113   0.807   1.150  1.00  0.00           H  
HETATM   32  H3  UNL     1      -8.314  -0.957   1.012  1.00  0.00           H  
HETATM   33  H4  UNL     1      -6.469   0.021   2.064  1.00  0.00           H  
HETATM   34  H5  UNL     1      -1.805  -0.017   3.787  1.00  0.00           H  
HETATM   35  H6  UNL     1      -0.792  -0.998   0.359  1.00  0.00           H  
HETATM   36  H7  UNL     1      -0.101  -0.499   1.916  1.00  0.00           H  
HETATM   37  H8  UNL     1      -1.230   1.351  -0.273  1.00  0.00           H  
HETATM   38  H9  UNL     1      -0.595   1.939   1.289  1.00  0.00           H  
HETATM   39  H10 UNL     1       1.307   1.004   1.977  1.00  0.00           H  
HETATM   40  H11 UNL     1       2.310   2.175   1.090  1.00  0.00           H  
HETATM   41  H12 UNL     1       2.361  -0.909   1.130  1.00  0.00           H  
HETATM   42  H13 UNL     1       3.668   0.226   1.530  1.00  0.00           H  
HETATM   43  H14 UNL     1       3.869  -2.193  -1.803  1.00  0.00           H  
HETATM   44  H15 UNL     1       6.117  -3.152  -2.273  1.00  0.00           H  
HETATM   45  H16 UNL     1       8.136  -1.948  -1.457  1.00  0.00           H  
HETATM   46  H17 UNL     1       5.815   1.262   1.497  1.00  0.00           H  
HETATM   47  H18 UNL     1       6.454   2.080   0.070  1.00  0.00           H  
HETATM   48  H19 UNL     1       4.690   1.920   0.201  1.00  0.00           H  
HETATM   49  H20 UNL     1       2.551  -0.309  -2.482  1.00  0.00           H  
HETATM   50  H21 UNL     1       2.748   1.385  -1.946  1.00  0.00           H  
HETATM   51  H22 UNL     1       0.379   0.608  -1.945  1.00  0.00           H  
HETATM   52  H23 UNL     1       0.826  -0.725  -0.819  1.00  0.00           H  
HETATM   53  H24 UNL     1      -2.775  -0.263  -1.145  1.00  0.00           H  
HETATM   54  H25 UNL     1      -3.497  -1.282  -3.010  1.00  0.00           H  
HETATM   55  H26 UNL     1      -3.370   0.521  -2.945  1.00  0.00           H  
HETATM   56  H27 UNL     1      -4.354  -0.313  -4.254  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   27
CONECT    4    5   33
CONECT    5    6    6   25
CONECT    6    7
CONECT    7    8   34
CONECT    8    9   25   25
CONECT    9   10   35   36
CONECT   10   11   37   38
CONECT   11   12   24
CONECT   12   13   39   40
CONECT   13   14   41   42
CONECT   14   15   23
CONECT   15   16   16   21
CONECT   16   17   43
CONECT   17   18   18   44
CONECT   18   19   45
CONECT   19   20   21   21
CONECT   21   22
CONECT   22   46   47   48
CONECT   23   24   49   50
CONECT   24   51   52
CONECT   25   26
CONECT   26   27   27   53
CONECT   27   28
CONECT   28   29
CONECT   29   54   55   56
END

HMDB0251650
     RDKit          3D
3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole
 56 59  0  0  0  0  0  0  0  0999 V2000
   -8.2802   -0.0134    0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2134   -0.0950   -0.5154 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9192   -0.1080   -0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6632   -0.0430    1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782   -0.0542    1.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8339   -0.0004    3.0577 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5239   -0.0395    3.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -0.1230    1.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8153   -0.1996    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5092    1.1359    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8325    1.2200   -0.0297 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293    1.1816    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8303    0.0717    0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079   -0.0203   -0.5121 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057   -0.5107   -0.7582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7846   -1.7061   -1.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0334   -2.2290   -1.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1440   -1.5553   -1.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0264   -0.3821   -0.5689 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4502    0.4712    0.0103 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7463    0.1200   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6327    1.3918    0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729    0.3869   -1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0441    0.3212   -1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3447   -0.1339    0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5977   -0.1992   -0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8768   -0.1888   -0.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1425   -0.2546   -2.3181 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432   -0.3323   -3.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2133    0.1544   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1130    0.8074    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3137   -0.9573    1.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4691    0.0208    2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -0.0165    3.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -0.9977    0.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012   -0.4991    1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301    1.3508   -0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5947    1.9389    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3067    1.0042    1.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    2.1752    1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3611   -0.9089    1.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    0.2255    1.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690   -2.1931   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1167   -3.1524   -2.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1357   -1.9482   -1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145    1.2616    1.4969 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4538    2.0804    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899    1.9204    0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5514   -0.3090   -2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7476    1.3847   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3787    0.6077   -1.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8262   -0.7248   -0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7753   -0.2635   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4969   -1.2822   -3.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    0.5213   -2.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3540   -0.3126   -4.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 14 23  1  0
 23 24  1  0
  8 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27  3  1  0
 25  5  1  0
 24 11  1  0
 21 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  7 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 10 38  1  0
 12 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 22 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 26 53  1  0
 29 54  1  0
 29 55  1  0
 29 56  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-(2-(4-(3-Chloro-2-methylphenyl)-1-piperazinyl)ethyl)-5,6-dimethoxyindazole	MeSH

Chemical Formula

C₂₂H₂₇ClN₄O₂

Average Molecular Weight

414.93

Monoisotopic Molecular Weight

414.1822538

IUPAC Name

3-{2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl}-5,6-dimethoxy-2H-indazole

Traditional Name

3-{2-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]ethyl}-5,6-dimethoxy-2H-indazole

CAS Registry Number

Not Available

SMILES

COC1=CC2=NNC(CCN3CCN(CC3)C3=C(C)C(Cl)=CC=C3)=C2C=C1OC

InChI Identifier

InChI=1S/C22H27ClN4O2/c1-15-17(23)5-4-6-20(15)27-11-9-26(10-12-27)8-7-18-16-13-21(28-2)22(29-3)14-19(16)25-24-18/h4-6,13-14H,7-12H2,1-3H3,(H,24,25)

InChI Key

NDBDQJWWYYALTO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Benzopyrazole
Indazole
Anisole
Phenol ether
Aminotoluene
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aralkylamine
Toluene
N-alkylpiperazine
Benzenoid
Aryl halide
Aryl chloride
Monocyclic benzene moiety
Pyrazole
Heteroaromatic compound
Azole
Tertiary aliphatic amine
Tertiary amine
Azacycle
Ether
Organooxygen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organohalogen compound
Organochloride
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.41	ALOGPS
logP	4.11	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	14.26	ChemAxon
pKa (Strongest Basic)	8.01	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	53.62 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	118.43 m³·mol⁻¹	ChemAxon
Polarizability	45.22 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	199.447	30932474
DeepCCS	[M-H]-	197.089	30932474
DeepCCS	[M-2H]-	231.277	30932474
DeepCCS	[M+Na]+	206.672	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole	COC1=CC2=NNC(CCN3CCN(CC3)C3=C(C)C(Cl)=CC=C3)=C2C=C1OC	4512.3	Standard polar	33892256
3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole	COC1=CC2=NNC(CCN3CCN(CC3)C3=C(C)C(Cl)=CC=C3)=C2C=C1OC	3029.1	Standard non polar	33892256
3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole	COC1=CC2=NNC(CCN3CCN(CC3)C3=C(C)C(Cl)=CC=C3)=C2C=C1OC	3782.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole,1TMS,isomer #1	COC1=CC2=NN([Si](C)(C)C)C(CCN3CCN(C4=CC=CC(Cl)=C4C)CC3)=C2C=C1OC	3504.5	Semi standard non polar	33892256
3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole,1TMS,isomer #1	COC1=CC2=NN([Si](C)(C)C)C(CCN3CCN(C4=CC=CC(Cl)=C4C)CC3)=C2C=C1OC	3330.3	Standard non polar	33892256
3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole,1TMS,isomer #1	COC1=CC2=NN([Si](C)(C)C)C(CCN3CCN(C4=CC=CC(Cl)=C4C)CC3)=C2C=C1OC	4741.4	Standard polar	33892256
3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole,1TBDMS,isomer #1	COC1=CC2=NN([Si](C)(C)C(C)(C)C)C(CCN3CCN(C4=CC=CC(Cl)=C4C)CC3)=C2C=C1OC	3652.1	Semi standard non polar	33892256
3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole,1TBDMS,isomer #1	COC1=CC2=NN([Si](C)(C)C(C)(C)C)C(CCN3CCN(C4=CC=CC(Cl)=C4C)CC3)=C2C=C1OC	3553.7	Standard non polar	33892256
3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole,1TBDMS,isomer #1	COC1=CC2=NN([Si](C)(C)C(C)(C)C)C(CCN3CCN(C4=CC=CC(Cl)=C4C)CC3)=C2C=C1OC	4678.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kmm-0594000000-a64188328a71d254827a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole 10V, Positive-QTOF	splash10-014i-0000900000-65b7a38bf6f314e02622	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole 20V, Positive-QTOF	splash10-014i-0020900000-90210270de4a09d79093	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole 40V, Positive-QTOF	splash10-052r-0941000000-7b865c35956df87eee28	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole 10V, Negative-QTOF	splash10-03di-3000900000-f65e1a26f8b8abcac368	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole 20V, Negative-QTOF	splash10-001i-9000400000-7695d6d13d8f46e453ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole 40V, Negative-QTOF	splash10-001i-9010000000-9eaf8421fd120db90cdc	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

7977687

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9801925

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole (HMDB0251650)

MOL for HMDB0251650 (3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole)

3D MOL for HMDB0251650 (3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole)

3D SDF for HMDB0251650 (3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole)

3D-SDF for HMDB0251650 (3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole)

PDB for HMDB0251650 (3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole)

3D PDB for HMDB0251650 (3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole)

SMILES for HMDB0251650 (3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole)

INCHI for HMDB0251650 (3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole)

Structure for HMDB0251650 (3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole)

3D Structure for HMDB0251650 (3-[2-[4-(3-Chloro-2-methylphenyl)piperazin-1-yl]ethyl]-5,6-dimethoxy-2H-indazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra