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

C29H23Cl2FN4O2 — CID 46225145

IUPAC2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetonitrile
SMILESN#CCc1c(C(=O)N2CCC(O)(c3ccc(F)cc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H23Cl2FN4O2/c30-21-9-5-19(6-10-21)27-23(13-16-33)26(34-36(27)25-4-2-1-3-24(25)31)28(37)35-17-14-29(38,15-18-35)20-7-11-22(32)12-8-20/h1-12,38H,13-15,17-18H2
InChIKeyKGGOHKJYYUEGMG-UHFFFAOYSA-N
MW549.43 g/mol
LogP6.18
Rot. Bonds5

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

2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetonitrile (PubChem CID 46225145) has the molecular formula C29H23Cl2FN4O2 and a molecular weight of 549.43 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetonitrile
PubChem CID46225145
Molecular FormulaC29H23Cl2FN4O2
Molecular Weight549.43 g/mol
Exact Mass548.12
IUPAC Name2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetonitrile
SMILESN#CCc1c(C(=O)N2CCC(O)(c3ccc(F)cc3)CC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C29H23Cl2FN4O2/c30-21-9-5-19(6-10-21)27-23(13-16-33)26(34-36(27)25-4-2-1-3-24(25)31)28(37)35-17-14-29(38,15-18-35)20-7-11-22(32)12-8-20/h1-12,38H,13-15,17-18H2
InChIKeyKGGOHKJYYUEGMG-UHFFFAOYSA-N
XLogP6.18
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.43
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetic acid
CID 67265122
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetamide
CID 25024104
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid
CID 67265364
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-pyridin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid
CID 67265288
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-piperidin-1-ylpyrazole-3-carboxamide
CID 46225009
5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2,4-dichlorophenyl)-N-(4-fluorophenyl)pyrazole-3-carboxamide
CID 71072303
5-(4-chlorophenyl)-4-(cyanomethyl)-1-(2,4-dichlorophenyl)pyrazole-3-carboxylic acid
CID 19356255
1-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]propan-2-one
CID 159474476
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-(2,3-dihydro-1H-inden-1-yl)pyrazole-3-carboxamide
CID 46224977
[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 46231079
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid
CID 67265331
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[(4-fluorophenyl)methylcarbamoyl]pyrazol-4-yl]acetic acid
CID 69228973

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetonitrile?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetonitrile (CID 46225145) is 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetonitrile is N#CCc1c(C(=O)N2CCC(O)(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)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetonitrile?
The InChIKey is KGGOHKJYYUEGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2FN4O2/c30-21-9-5-19(6-10-21)27-23(13-16-33)26(34-36(27)25-4-2-1-3-24(25)31)28(37)35-17-14-29(38,15-18-35)20-7-11-22(32)12-8-20/h1-12,38H,13-15,17-18H2.
What are the key properties of 2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetonitrile?
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetonitrile has a molecular weight of 549.43 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 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-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetonitrile is sourced from PubChem (CID 46225145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).