2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-phenylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile

C28H23Cl2N5O — CID 46225108

IUPAC2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-phenylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile
SMILESN#CCc1c(C(=O)N2CCN(c3ccccc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C28H23Cl2N5O/c29-21-12-10-20(11-13-21)27-23(14-15-31)26(32-35(27)25-9-5-4-8-24(25)30)28(36)34-18-16-33(17-19-34)22-6-2-1-3-7-22/h1-13H,14,16-19H2
InChIKeyJJKVOVGHJDQLCO-UHFFFAOYSA-N
MW516.43 g/mol
LogP5.87
Rot. Bonds5

About 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-phenylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile

2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-phenylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile (PubChem CID 46225108) has the molecular formula C28H23Cl2N5O and a molecular weight of 516.43 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-phenylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-phenylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile
PubChem CID46225108
Molecular FormulaC28H23Cl2N5O
Molecular Weight516.43 g/mol
Exact Mass515.13
IUPAC Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-phenylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile
SMILESN#CCc1c(C(=O)N2CCN(c3ccccc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C28H23Cl2N5O/c29-21-12-10-20(11-13-21)27-23(14-15-31)26(32-35(27)25-9-5-4-8-24(25)30)28(36)34-18-16-33(17-19-34)22-6-2-1-3-7-22/h1-13H,14,16-19H2
InChIKeyJJKVOVGHJDQLCO-UHFFFAOYSA-N
XLogP5.87
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.43
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-phenylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-phenylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile (CID 46225108) is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-phenylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-phenylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-phenylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile is N#CCc1c(C(=O)N2CCN(c3ccccc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-phenylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile?
The InChIKey is JJKVOVGHJDQLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N5O/c29-21-12-10-20(11-13-21)27-23(14-15-31)26(32-35(27)25-9-5-4-8-24(25)30)28(36)34-18-16-33(17-19-34)22-6-2-1-3-7-22/h1-13H,14,16-19H2.
What are the key properties of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-phenylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile?
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-phenylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile has a molecular weight of 516.43 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-phenylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile is sourced from PubChem (CID 46225108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).