[4-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]methanone

C31H32ClF3N6O2 — CID 67989425

IUPAC[4-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]methanone
SMILESCN1N=C(C(=O)N2CCC(c3c(C(=O)N4CC[C@H](c5ccccc5)C4)cnn3-c3ccc(Cl)cc3)CC2)CC1C(F)(F)F
InChIInChI=1S/C31H32ClF3N6O2/c1-38-27(31(33,34)35)17-26(37-38)30(43)39-14-11-21(12-15-39)28-25(18-36-41(28)24-9-7-23(32)8-10-24)29(42)40-16-13-22(19-40)20-5-3-2-4-6-20/h2-10,18,21-22,27H,11-17,19H2,1H3/t22-,27?/m0/s1
InChIKeyFQACPCCUVGAZMD-YMQLSTQVSA-N
MW613.08 g/mol
LogP5.48
Rot. Bonds5

About [4-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]methanone

[4-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]methanone (PubChem CID 67989425) has the molecular formula C31H32ClF3N6O2 and a molecular weight of 613.08 g/mol. Its IUPAC name is [4-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]methanone.

Molecular Properties

Compound Name[4-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]methanone
PubChem CID67989425
Molecular FormulaC31H32ClF3N6O2
Molecular Weight613.08 g/mol
Exact Mass612.22
IUPAC Name[4-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]methanone
SMILESCN1N=C(C(=O)N2CCC(c3c(C(=O)N4CC[C@H](c5ccccc5)C4)cnn3-c3ccc(Cl)cc3)CC2)CC1C(F)(F)F
InChIInChI=1S/C31H32ClF3N6O2/c1-38-27(31(33,34)35)17-26(37-38)30(43)39-14-11-21(12-15-39)28-25(18-36-41(28)24-9-7-23(32)8-10-24)29(42)40-16-13-22(19-40)20-5-3-2-4-6-20/h2-10,18,21-22,27H,11-17,19H2,1H3/t22-,27?/m0/s1
InChIKeyFQACPCCUVGAZMD-YMQLSTQVSA-N
XLogP5.48
TPSA74.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.08
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]methanone with MolForge

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Related Compounds

1-[4-[1-(4-chlorophenyl)-4-(3-phenylpyrrolidine-1-carbonyl)pyrazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 67976949
[1-(4-chlorophenyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 57406810
[1-(4-chlorophenyl)-5-(4-piperidin-1-ylcyclohexyl)pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 67974618
[1-(4-fluorophenyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 76524758
tert-butyl 4-[1-(4-chlorophenyl)-4-[(3S)-3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 98283377
[1-(4-chlorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 77390600
[1-(4-fluorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 67976069
2-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenoxy]acetic acid
CID 67989448
tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylphenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280412
(5-cyclopropyl-1-phenylpyrazol-4-yl)-piperidin-1-ylmethanone
CID 39992588
tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 67975670
5-methyl-1-[4-(3-phenylpyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid
CID 75383497

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]methanone?
The IUPAC name of [4-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]methanone (CID 67989425) is [4-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]methanone.
What is the SMILES notation for [4-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]methanone?
The canonical SMILES for [4-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]methanone is CN1N=C(C(=O)N2CCC(c3c(C(=O)N4CC[C@H](c5ccccc5)C4)cnn3-c3ccc(Cl)cc3)CC2)CC1C(F)(F)F.
What is the InChIKey of [4-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]methanone?
The InChIKey is FQACPCCUVGAZMD-YMQLSTQVSA-N. The full InChI is InChI=1S/C31H32ClF3N6O2/c1-38-27(31(33,34)35)17-26(37-38)30(43)39-14-11-21(12-15-39)28-25(18-36-41(28)24-9-7-23(32)8-10-24)29(42)40-16-13-22(19-40)20-5-3-2-4-6-20/h2-10,18,21-22,27H,11-17,19H2,1H3/t22-,27?/m0/s1.
What are the key properties of [4-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]methanone?
[4-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]methanone has a molecular weight of 613.08 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-chlorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]-[2-methyl-3-(trifluoromethyl)-3,4-dihydropyrazol-5-yl]methanone is sourced from PubChem (CID 67989425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).