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

C29H23Cl2FN4O — CID 46225109

IUPAC2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]acetonitrile
SMILESN#CCc1c(C(=O)N2CCC(c3ccc(F)cc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H23Cl2FN4O/c30-22-9-5-21(6-10-22)28-24(13-16-33)27(34-36(28)26-4-2-1-3-25(26)31)29(37)35-17-14-20(15-18-35)19-7-11-23(32)12-8-19/h1-12,20H,13-15,17-18H2
InChIKeyUMWUTVHAFOYHRI-UHFFFAOYSA-N
MW533.43 g/mol
LogP7.07
Rot. Bonds5

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

2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]acetonitrile (PubChem CID 46225109) has the molecular formula C29H23Cl2FN4O and a molecular weight of 533.43 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]acetonitrile
PubChem CID46225109
Molecular FormulaC29H23Cl2FN4O
Molecular Weight533.43 g/mol
Exact Mass532.12
IUPAC Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]acetonitrile
SMILESN#CCc1c(C(=O)N2CCC(c3ccc(F)cc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H23Cl2FN4O/c30-22-9-5-21(6-10-22)28-24(13-16-33)27(34-36(28)26-4-2-1-3-25(26)31)29(37)35-17-14-20(15-18-35)19-7-11-23(32)12-8-19/h1-12,20H,13-15,17-18H2
InChIKeyUMWUTVHAFOYHRI-UHFFFAOYSA-N
XLogP7.07
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.43
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]acetonitrile (CID 46225109) is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]acetonitrile is N#CCc1c(C(=O)N2CCC(c3ccc(F)cc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]acetonitrile?
The InChIKey is UMWUTVHAFOYHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2FN4O/c30-22-9-5-21(6-10-22)28-24(13-16-33)27(34-36(28)26-4-2-1-3-25(26)31)29(37)35-17-14-20(15-18-35)19-7-11-23(32)12-8-19/h1-12,20H,13-15,17-18H2.
What are the key properties of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]acetonitrile?
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]acetonitrile has a molecular weight of 533.43 g/mol, XLogP of 7.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]acetonitrile is sourced from PubChem (CID 46225109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).