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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:01:01 UTC

Update Date

2021-09-26 23:01:15 UTC

HMDB ID

HMDB0250043

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine

Description

1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine, also known as lassbio-579, 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 very few articles have been published on 1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-[(1-(4-chlorophenyl)-1h-pyrazol-4-yl)methyl]-4-phenylpiperazine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine 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

  Mrv1652309112109012D          

 25 28  0  0  0  0            999 V2000
    2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.7116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -5.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -5.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -5.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -5.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -7.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -7.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -6.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889   -7.7134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
M  END

HMDB0250043
     RDKit          3D
1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine
 46 49  0  0  0  0  0  0  0  0999 V2000
    9.4405    1.2383    0.6682 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7143    0.9222    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337    0.6817    1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5688    0.4317    1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9542    0.4164    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537    0.1633    0.0926 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542   -0.8757   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855   -0.7240   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987   -1.6758   -0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518   -1.4147   -0.6592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754   -1.4250    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -0.4374    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -0.2777    0.1520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    0.2590    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007    0.7849    1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7904    1.3092    2.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8601    1.3158    1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7502    0.8125    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5439    0.2930   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416   -0.6531   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -0.4771   -1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    0.4701    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    0.9767    0.5162 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7488    0.6589   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1029    0.9077   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244    0.6950    2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792    0.2476    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5040   -1.7120   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -1.7542   -2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339   -2.7251   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594   -1.2412    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931   -2.4800    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125    0.5159    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514   -0.8955    2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152    0.7606    2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8630    1.7066    3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7874    1.7350    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5991    0.8279   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4087   -0.1205   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5189   -0.0393   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -1.7205   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143    0.5771   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218   -0.7032   -2.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094    0.8968    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    0.6496   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7287    1.0984   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  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  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  2  0
  5 24  1  0
 24 25  2  0
 25  2  1  0
 23  6  1  0
 21 10  1  0
 19 14  1  0
  3 26  1  0
  4 27  1  0
  7 28  1  0
  9 29  1  0
  9 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
M  END

  Mrv1652309112109012D          

 25 28  0  0  0  0            999 V2000
    2.7512   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -1.7116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -2.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.5366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -2.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -3.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -5.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -5.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -4.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -5.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -5.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -7.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -7.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986   -6.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889   -7.7134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -1.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250043

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=C(C=C1)N1C=C(CN2CCN(CC2)C2=CC=CC=C2)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21ClN4/c21-18-6-8-20(9-7-18)25-16-17(14-22-25)15-23-10-12-24(13-11-23)19-4-2-1-3-5-19/h1-9,14,16H,10-13,15H2

> <INCHI_KEY>
MHJWMIITIMUUKU-UHFFFAOYSA-N

> <FORMULA>
C20H21ClN4

> <MOLECULAR_WEIGHT>
352.87

> <EXACT_MASS>
352.1454744

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.30354715441554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[1-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-phenylpiperazine

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.342745553666667

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.074798145765901

> <JCHEM_POLAR_SURFACE_AREA>
24.3

> <JCHEM_REFRACTIVITY>
104.31580000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[1-(4-chlorophenyl)pyrazol-4-yl]methyl}-4-phenylpiperazine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0250043
     RDKit          3D
1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine
 46 49  0  0  0  0  0  0  0  0999 V2000
    9.4405    1.2383    0.6682 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7143    0.9222    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337    0.6817    1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5688    0.4317    1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9542    0.4164    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537    0.1633    0.0926 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542   -0.8757   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855   -0.7240   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987   -1.6758   -0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518   -1.4147   -0.6592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754   -1.4250    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -0.4374    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -0.2777    0.1520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    0.2590    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007    0.7849    1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7904    1.3092    2.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8601    1.3158    1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7502    0.8125    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5439    0.2930   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416   -0.6531   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -0.4771   -1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    0.4701    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    0.9767    0.5162 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7488    0.6589   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1029    0.9077   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244    0.6950    2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792    0.2476    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5040   -1.7120   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -1.7542   -2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339   -2.7251   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594   -1.2412    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931   -2.4800    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125    0.5159    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514   -0.8955    2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152    0.7606    2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8630    1.7066    3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7874    1.7350    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5991    0.8279   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4087   -0.1205   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5189   -0.0393   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -1.7205   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143    0.5771   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218   -0.7032   -2.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094    0.8968    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    0.6496   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7287    1.0984   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  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  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  2  0
  5 24  1  0
 24 25  2  0
 25  2  1  0
 23  6  1  0
 21 10  1  0
 19 14  1  0
  3 26  1  0
  4 27  1  0
  7 28  1  0
  9 29  1  0
  9 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  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       5.136  -3.195   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.469  -2.425   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       7.803  -3.195   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       7.803  -4.735   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.469  -5.505   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       5.136  -4.735   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.802  -5.505   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.802  -7.045   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.048  -7.950   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.572  -9.415   0.000  0.00  0.00           N+0
HETATM   11  N   UNK     0       3.032  -9.415   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       2.556  -7.950   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.477 -10.661   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.009 -10.500   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.914 -11.746   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.287 -13.152   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.756 -13.313   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.851 -12.068   0.000  0.00  0.00           C+0
HETATM   19 Cl   UNK     0       8.193 -14.398   0.000  0.00  0.00          Cl+0
HETATM   20  C   UNK     0       9.137  -2.425   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.137  -0.885   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.470  -0.115   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.804  -0.885   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.804  -2.425   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.470  -3.195   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   20                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11    8                                                       
CONECT   13   10   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
CONECT   19   16                                                            
CONECT   20    3   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   56    0
END

COMPND    HMDB0250043
HETATM    1 CL1  UNL     1       9.440   1.238   0.668  1.00  0.00          CL  
HETATM    2  C1  UNL     1       7.714   0.922   0.510  1.00  0.00           C  
HETATM    3  C2  UNL     1       6.934   0.682   1.620  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.569   0.432   1.496  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.954   0.416   0.261  1.00  0.00           C  
HETATM    6  N1  UNL     1       3.554   0.163   0.093  1.00  0.00           N  
HETATM    7  C5  UNL     1       2.954  -0.876  -0.488  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.585  -0.724  -0.435  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.599  -1.676  -0.981  1.00  0.00           C  
HETATM   10  N2  UNL     1      -0.752  -1.415  -0.659  1.00  0.00           N  
HETATM   11  C8  UNL     1      -1.075  -1.425   0.723  1.00  0.00           C  
HETATM   12  C9  UNL     1      -2.143  -0.437   1.138  1.00  0.00           C  
HETATM   13  N3  UNL     1      -3.178  -0.278   0.152  1.00  0.00           N  
HETATM   14  C10 UNL     1      -4.427   0.259   0.555  1.00  0.00           C  
HETATM   15  C11 UNL     1      -4.601   0.785   1.835  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.790   1.309   2.274  1.00  0.00           C  
HETATM   17  C13 UNL     1      -6.860   1.316   1.410  1.00  0.00           C  
HETATM   18  C14 UNL     1      -6.750   0.813   0.138  1.00  0.00           C  
HETATM   19  C15 UNL     1      -5.544   0.293  -0.274  1.00  0.00           C  
HETATM   20  C16 UNL     1      -2.942  -0.653  -1.225  1.00  0.00           C  
HETATM   21  C17 UNL     1      -1.435  -0.477  -1.469  1.00  0.00           C  
HETATM   22  C18 UNL     1       1.377   0.470   0.213  1.00  0.00           C  
HETATM   23  N4  UNL     1       2.600   0.977   0.516  1.00  0.00           N  
HETATM   24  C19 UNL     1       5.749   0.659  -0.840  1.00  0.00           C  
HETATM   25  C20 UNL     1       7.103   0.908  -0.727  1.00  0.00           C  
HETATM   26  H1  UNL     1       7.424   0.695   2.591  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.979   0.248   2.364  1.00  0.00           H  
HETATM   28  H3  UNL     1       3.504  -1.712  -0.933  1.00  0.00           H  
HETATM   29  H4  UNL     1       0.672  -1.754  -2.103  1.00  0.00           H  
HETATM   30  H5  UNL     1       0.834  -2.725  -0.633  1.00  0.00           H  
HETATM   31  H6  UNL     1      -0.159  -1.241   1.318  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.393  -2.480   0.977  1.00  0.00           H  
HETATM   33  H8  UNL     1      -1.712   0.516   1.470  1.00  0.00           H  
HETATM   34  H9  UNL     1      -2.651  -0.895   2.039  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.715   0.761   2.493  1.00  0.00           H  
HETATM   36  H11 UNL     1      -5.863   1.707   3.290  1.00  0.00           H  
HETATM   37  H12 UNL     1      -7.787   1.735   1.780  1.00  0.00           H  
HETATM   38  H13 UNL     1      -7.599   0.828  -0.520  1.00  0.00           H  
HETATM   39  H14 UNL     1      -5.409  -0.121  -1.273  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.519  -0.039  -1.948  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.220  -1.721  -1.327  1.00  0.00           H  
HETATM   42  H17 UNL     1      -1.214   0.577  -1.310  1.00  0.00           H  
HETATM   43  H18 UNL     1      -1.222  -0.703  -2.533  1.00  0.00           H  
HETATM   44  H19 UNL     1       0.409   0.897   0.423  1.00  0.00           H  
HETATM   45  H20 UNL     1       5.277   0.650  -1.817  1.00  0.00           H  
HETATM   46  H21 UNL     1       7.729   1.098  -1.591  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3   25
CONECT    3    4   26
CONECT    4    5    5   27
CONECT    5    6   24
CONECT    6    7   23
CONECT    7    8    8   28
CONECT    8    9   22
CONECT    9   10   29   30
CONECT   10   11   21
CONECT   11   12   31   32
CONECT   12   13   33   34
CONECT   13   14   20
CONECT   14   15   15   19
CONECT   15   16   35
CONECT   16   17   17   36
CONECT   17   18   37
CONECT   18   19   19   38
CONECT   19   39
CONECT   20   21   40   41
CONECT   21   42   43
CONECT   22   23   23   44
CONECT   24   25   25   45
CONECT   25   46
END

HMDB0250043
     RDKit          3D
1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine
 46 49  0  0  0  0  0  0  0  0999 V2000
    9.4405    1.2383    0.6682 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7143    0.9222    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337    0.6817    1.6202 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5688    0.4317    1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9542    0.4164    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537    0.1633    0.0926 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9542   -0.8757   -0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855   -0.7240   -0.4351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5987   -1.6758   -0.9807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518   -1.4147   -0.6592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0754   -1.4250    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -0.4374    1.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1781   -0.2777    0.1520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4268    0.2590    0.5549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007    0.7849    1.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7904    1.3092    2.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8601    1.3158    1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7502    0.8125    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5439    0.2930   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9416   -0.6531   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4348   -0.4771   -1.4693 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    0.4701    0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6004    0.9767    0.5162 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7488    0.6589   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1029    0.9077   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4244    0.6950    2.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9792    0.2476    2.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5040   -1.7120   -0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724   -1.7542   -2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339   -2.7251   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594   -1.2412    1.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931   -2.4800    0.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7125    0.5159    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6514   -0.8955    2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152    0.7606    2.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8630    1.7066    3.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7874    1.7350    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5991    0.8279   -0.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4087   -0.1205   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5189   -0.0393   -1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -1.7205   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2143    0.5771   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2218   -0.7032   -2.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094    0.8968    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2771    0.6496   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7287    1.0984   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  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  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 13 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  2  0
  5 24  1  0
 24 25  2  0
 25  2  1  0
 23  6  1  0
 21 10  1  0
 19 14  1  0
  3 26  1  0
  4 27  1  0
  7 28  1  0
  9 29  1  0
  9 30  1  0
 11 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 15 35  1  0
 16 36  1  0
 17 37  1  0
 18 38  1  0
 19 39  1  0
 20 40  1  0
 20 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
 24 45  1  0
 25 46  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(1-(4-Chloro-phenyl)-1H-pyrazol-4-ylmethyl)-4-phenyl-piperazine	HMDB
LASSBio-579	HMDB

Chemical Formula

C₂₀H₂₁ClN₄

Average Molecular Weight

352.87

Monoisotopic Molecular Weight

352.1454744

IUPAC Name

1-{[1-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-phenylpiperazine

Traditional Name

1-{[1-(4-chlorophenyl)pyrazol-4-yl]methyl}-4-phenylpiperazine

CAS Registry Number

Not Available

SMILES

ClC1=CC=C(C=C1)N1C=C(CN2CCN(CC2)C2=CC=CC=C2)C=N1

InChI Identifier

InChI=1S/C20H21ClN4/c21-18-6-8-20(9-7-18)25-16-17(14-22-25)15-23-10-12-24(13-11-23)19-4-2-1-3-5-19/h1-9,14,16H,10-13,15H2

InChI Key

MHJWMIITIMUUKU-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
Phenylpyrazole
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Chlorobenzene
Halobenzene
Aralkylamine
N-alkylpiperazine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Azole
Pyrazole
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic nitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	4.16	ALOGPS
logP	4.34	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	7.07	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	24.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.32 m³·mol⁻¹	ChemAxon
Polarizability	39.3 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	182.551	30932474
DeepCCS	[M-H]-	180.193	30932474
DeepCCS	[M-2H]-	213.967	30932474
DeepCCS	[M+Na]+	189.491	30932474
AllCCS	[M+H]+	184.5	32859911
AllCCS	[M+H-H2O]+	181.7	32859911
AllCCS	[M+NH4]+	187.0	32859911
AllCCS	[M+Na]+	187.8	32859911
AllCCS	[M-H]-	183.9	32859911
AllCCS	[M+Na-2H]-	183.1	32859911
AllCCS	[M+HCOO]-	182.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine	ClC1=CC=C(C=C1)N1C=C(CN2CCN(CC2)C2=CC=CC=C2)C=N1	4220.1	Standard polar	33892256
1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine	ClC1=CC=C(C=C1)N1C=C(CN2CCN(CC2)C2=CC=CC=C2)C=N1	2984.9	Standard non polar	33892256
1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine	ClC1=CC=C(C=C1)N1C=C(CN2CCN(CC2)C2=CC=CC=C2)C=N1	3234.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-07vi-0913000000-75fcf96feaac51bf5a47	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine 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 - 1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine 10V, Positive-QTOF	splash10-0udi-0009000000-8404ec7160909ea4cc7d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine 20V, Positive-QTOF	splash10-0udi-0009000000-1c0c043cacdfd0559d10	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine 40V, Positive-QTOF	splash10-01ox-2911000000-5cb7ad8d2cc0e2eb3900	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine 10V, Negative-QTOF	splash10-0udi-0009000000-02bfcbf453b411e37b6e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine 20V, Negative-QTOF	splash10-0udi-0139000000-039ba786ea59608d57dd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine 40V, Negative-QTOF	splash10-001i-8974000000-6df0c3709ae4b3890c26	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

9799265

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11624518

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 1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine (HMDB0250043)

MOL for HMDB0250043 (1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine)

3D MOL for HMDB0250043 (1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine)

3D SDF for HMDB0250043 (1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine)

3D-SDF for HMDB0250043 (1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine)

PDB for HMDB0250043 (1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine)

3D PDB for HMDB0250043 (1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine)

SMILES for HMDB0250043 (1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine)

INCHI for HMDB0250043 (1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine)

Structure for HMDB0250043 (1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine)

3D Structure for HMDB0250043 (1-[(1-(4-Chlorophenyl)-1H-pyrazol-4-yl)methyl]-4-phenylpiperazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra