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

C26H21Cl2N7O — CID 46225143

IUPAC2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile
SMILESN#CCc1c(C(=O)N2CCN(c3ncccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H21Cl2N7O/c27-19-8-6-18(7-9-19)24-20(10-11-29)23(32-35(24)22-5-2-1-4-21(22)28)25(36)33-14-16-34(17-15-33)26-30-12-3-13-31-26/h1-9,12-13H,10,14-17H2
InChIKeyDFQBPUMPONTPNH-UHFFFAOYSA-N
MW518.41 g/mol
LogP4.66
Rot. Bonds5

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

2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile (PubChem CID 46225143) has the molecular formula C26H21Cl2N7O and a molecular weight of 518.41 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile
PubChem CID46225143
Molecular FormulaC26H21Cl2N7O
Molecular Weight518.41 g/mol
Exact Mass517.12
IUPAC Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile
SMILESN#CCc1c(C(=O)N2CCN(c3ncccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C26H21Cl2N7O/c27-19-8-6-18(7-9-19)24-20(10-11-29)23(32-35(24)22-5-2-1-4-21(22)28)25(36)33-14-16-34(17-15-33)26-30-12-3-13-31-26/h1-9,12-13H,10,14-17H2
InChIKeyDFQBPUMPONTPNH-UHFFFAOYSA-N
XLogP4.66
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.41
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile (CID 46225143) is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile is N#CCc1c(C(=O)N2CCN(c3ncccn3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile?
The InChIKey is DFQBPUMPONTPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N7O/c27-19-8-6-18(7-9-19)24-20(10-11-29)23(32-35(24)22-5-2-1-4-21(22)28)25(36)33-14-16-34(17-15-33)26-30-12-3-13-31-26/h1-9,12-13H,10,14-17H2.
What are the key properties of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile?
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile has a molecular weight of 518.41 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrazol-4-yl]acetonitrile is sourced from PubChem (CID 46225143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).