[1-(4-chlorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone

C33H35ClN4O3S — CID 77390600

IUPAC[1-(4-chlorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
SMILESCS(=O)(=O)c1ccc(CN2CCCC(c3c(C(=O)N4CCC(c5ccccc5)C4)cnn3-c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C33H35ClN4O3S/c1-42(40,41)30-15-9-24(10-16-30)21-36-18-5-8-27(22-36)32-31(20-35-38(32)29-13-11-28(34)12-14-29)33(39)37-19-17-26(23-37)25-6-3-2-4-7-25/h2-4,6-7,9-16,20,26-27H,5,8,17-19,21-23H2,1H3
InChIKeyQXVYFLIPCSEQDQ-UHFFFAOYSA-N
MW603.19 g/mol
LogP5.94
Rot. Bonds7

About [1-(4-chlorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone

[1-(4-chlorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone (PubChem CID 77390600) has the molecular formula C33H35ClN4O3S and a molecular weight of 603.19 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
PubChem CID77390600
Molecular FormulaC33H35ClN4O3S
Molecular Weight603.19 g/mol
Exact Mass602.21
IUPAC Name[1-(4-chlorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
SMILESCS(=O)(=O)c1ccc(CN2CCCC(c3c(C(=O)N4CCC(c5ccccc5)C4)cnn3-c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C33H35ClN4O3S/c1-42(40,41)30-15-9-24(10-16-30)21-36-18-5-8-27(22-36)32-31(20-35-38(32)29-13-11-28(34)12-14-29)33(39)37-19-17-26(23-37)25-6-3-2-4-7-25/h2-4,6-7,9-16,20,26-27H,5,8,17-19,21-23H2,1H3
InChIKeyQXVYFLIPCSEQDQ-UHFFFAOYSA-N
XLogP5.94
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.19
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-fluorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 67976069
[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-[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-(4-piperidin-1-ylcyclohexyl)pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone
CID 67974618
[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]sulfamic acid
CID 57406999
2-[4-[[4-[1-(4-fluorophenyl)-4-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrazol-5-yl]piperidin-1-yl]methyl]phenoxy]acetic acid
CID 67989448
[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
[1-(4-fluorophenyl)-5-[1-[[3-fluoro-4-(2H-tetrazol-5-yl)phenyl]methyl]piperidin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 67976093
[1-(4-fluorophenyl)-5-[2-[(4-methylsulfonylphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl]pyrazol-4-yl]-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 123178068
[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-[1-(4-chlorophenyl)-5-propylpyrazol-4-yl]-2-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]ethanone
CID 160987738

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The IUPAC name of [1-(4-chlorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone (CID 77390600) is [1-(4-chlorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [1-(4-chlorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The canonical SMILES for [1-(4-chlorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone is CS(=O)(=O)c1ccc(CN2CCCC(c3c(C(=O)N4CCC(c5ccccc5)C4)cnn3-c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone?
The InChIKey is QXVYFLIPCSEQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN4O3S/c1-42(40,41)30-15-9-24(10-16-30)21-36-18-5-8-27(22-36)32-31(20-35-38(32)29-13-11-28(34)12-14-29)33(39)37-19-17-26(23-37)25-6-3-2-4-7-25/h2-4,6-7,9-16,20,26-27H,5,8,17-19,21-23H2,1H3.
What are the key properties of [1-(4-chlorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone?
[1-(4-chlorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone has a molecular weight of 603.19 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]pyrazol-4-yl]-(3-phenylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 77390600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).