4-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carbonyl]benzonitrile

C21H18ClN5O — CID 75527295

IUPAC4-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)cc1
InChIInChI=1S/C21H18ClN5O/c22-18-7-5-16(6-8-18)19-13-20(25-24-19)26-9-11-27(12-10-26)21(28)17-3-1-15(14-23)2-4-17/h1-8,13H,9-12H2,(H,24,25)
InChIKeyGAXDVKJFHRHWEZ-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.56
Rot. Bonds3

About 4-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carbonyl]benzonitrile

4-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carbonyl]benzonitrile (PubChem CID 75527295) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is 4-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carbonyl]benzonitrile
PubChem CID75527295
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC Name4-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carbonyl]benzonitrile
SMILESN#Cc1ccc(C(=O)N2CCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)cc1
InChIInChI=1S/C21H18ClN5O/c22-18-7-5-16(6-8-18)19-13-20(25-24-19)26-9-11-27(12-10-26)21(28)17-3-1-15(14-23)2-4-17/h1-8,13H,9-12H2,(H,24,25)
InChIKeyGAXDVKJFHRHWEZ-UHFFFAOYSA-N
XLogP3.56
TPSA76.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-bromophenyl)-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazin-1-yl]methanone
CID 75527324
N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-cyanobenzamide
CID 99741498
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 91904675
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(3,4-diethoxyphenyl)methanone
CID 91904660
(3,4-difluorophenyl)-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
CID 91887668
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 91887606
4-[3-[4-(1-cyclopentyl-5-phenylpyrazole-4-carbonyl)piperazin-1-yl]-1H-pyrazol-5-yl]benzonitrile
CID 146145956
N-[4-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperazine-1-carbonyl]phenyl]acetamide
CID 75528103
[4-(dimethylamino)phenyl]-[4-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]methanone
CID 75527193
[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-(2-methoxyphenyl)methanone
CID 91887616
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-cyanobenzamide
CID 99741515

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carbonyl]benzonitrile (CID 75527295) is 4-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carbonyl]benzonitrile is N#Cc1ccc(C(=O)N2CCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)CC2)cc1.
What is the InChIKey of 4-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carbonyl]benzonitrile?
The InChIKey is GAXDVKJFHRHWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O/c22-18-7-5-16(6-8-18)19-13-20(25-24-19)26-9-11-27(12-10-26)21(28)17-3-1-15(14-23)2-4-17/h1-8,13H,9-12H2,(H,24,25).
What are the key properties of 4-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carbonyl]benzonitrile?
4-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carbonyl]benzonitrile has a molecular weight of 391.86 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 75527295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).