2-[4-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]benzonitrile

C21H18ClN5O — CID 54584864

IUPAC2-[4-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIInChI=1S/C21H18ClN5O/c22-17-7-5-15(6-8-17)18-13-19(25-24-18)21(28)27-11-9-26(10-12-27)20-4-2-1-3-16(20)14-23/h1-8,13H,9-12H2,(H,24,25)
InChIKeyGPPCZGLJYWWKQI-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.56
Rot. Bonds3

About 2-[4-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]benzonitrile

2-[4-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]benzonitrile (PubChem CID 54584864) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is 2-[4-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]benzonitrile
PubChem CID54584864
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC Name2-[4-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1
InChIInChI=1S/C21H18ClN5O/c22-17-7-5-15(6-8-17)18-13-19(25-24-18)21(28)27-11-9-26(10-12-27)20-4-2-1-3-16(20)14-23/h1-8,13H,9-12H2,(H,24,25)
InChIKeyGPPCZGLJYWWKQI-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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]benzonitrile (CID 54584864) is 2-[4-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]benzonitrile is N#Cc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1.
What is the InChIKey of 2-[4-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]benzonitrile?
The InChIKey is GPPCZGLJYWWKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O/c22-17-7-5-15(6-8-17)18-13-19(25-24-18)21(28)27-11-9-26(10-12-27)20-4-2-1-3-16(20)14-23/h1-8,13H,9-12H2,(H,24,25).
What are the key properties of 2-[4-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]benzonitrile?
2-[4-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]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 2-[4-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 54584864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).