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

C27H22Cl2N6O — CID 46226175

IUPAC2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile
SMILESN#CCc1c(C(=O)N2CCC(c3ncccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H22Cl2N6O/c28-20-8-6-18(7-9-20)25-21(10-13-30)24(33-35(25)23-5-2-1-4-22(23)29)27(36)34-16-11-19(12-17-34)26-31-14-3-15-32-26/h1-9,14-15,19H,10-12,16-17H2
InChIKeyMGHJGZDFKZPCBF-UHFFFAOYSA-N
MW517.42 g/mol
LogP5.72
Rot. Bonds5

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

2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile (PubChem CID 46226175) has the molecular formula C27H22Cl2N6O and a molecular weight of 517.42 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile
PubChem CID46226175
Molecular FormulaC27H22Cl2N6O
Molecular Weight517.42 g/mol
Exact Mass516.12
IUPAC Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile
SMILESN#CCc1c(C(=O)N2CCC(c3ncccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H22Cl2N6O/c28-20-8-6-18(7-9-20)25-21(10-13-30)24(33-35(25)23-5-2-1-4-22(23)29)27(36)34-16-11-19(12-17-34)26-31-14-3-15-32-26/h1-9,14-15,19H,10-12,16-17H2
InChIKeyMGHJGZDFKZPCBF-UHFFFAOYSA-N
XLogP5.72
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.42
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile (CID 46226175) is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile is N#CCc1c(C(=O)N2CCC(c3ncccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile?
The InChIKey is MGHJGZDFKZPCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N6O/c28-20-8-6-18(7-9-20)25-21(10-13-30)24(33-35(25)23-5-2-1-4-22(23)29)27(36)34-16-11-19(12-17-34)26-31-14-3-15-32-26/h1-9,14-15,19H,10-12,16-17H2.
What are the key properties of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile?
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile has a molecular weight of 517.42 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetonitrile is sourced from PubChem (CID 46226175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).