[4-(benzenesulfonyl)piperazin-1-yl]-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methanone

C21H20ClFN4O3S — CID 27509662

IUPAC[4-(benzenesulfonyl)piperazin-1-yl]-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methanone
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H20ClFN4O3S/c1-15-19(20(22)27(24-15)17-9-7-16(23)8-10-17)21(28)25-11-13-26(14-12-25)31(29,30)18-5-3-2-4-6-18/h2-10H,11-14H2,1H3
InChIKeyJHHXJCYLXXOTKO-UHFFFAOYSA-N
MW462.93 g/mol
LogP3.12
Rot. Bonds4

About [4-(benzenesulfonyl)piperazin-1-yl]-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methanone

[4-(benzenesulfonyl)piperazin-1-yl]-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methanone (PubChem CID 27509662) has the molecular formula C21H20ClFN4O3S and a molecular weight of 462.93 g/mol. Its IUPAC name is [4-(benzenesulfonyl)piperazin-1-yl]-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)piperazin-1-yl]-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methanone
PubChem CID27509662
Molecular FormulaC21H20ClFN4O3S
Molecular Weight462.93 g/mol
Exact Mass462.09
IUPAC Name[4-(benzenesulfonyl)piperazin-1-yl]-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methanone
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H20ClFN4O3S/c1-15-19(20(22)27(24-15)17-9-7-16(23)8-10-17)21(28)25-11-13-26(14-12-25)31(29,30)18-5-3-2-4-6-18/h2-10H,11-14H2,1H3
InChIKeyJHHXJCYLXXOTKO-UHFFFAOYSA-N
XLogP3.12
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-benzylsulfonylpiperazin-1-yl)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methanone
CID 27757260
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 4808769
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 33050389
[4-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 55785360
[4-(benzenesulfonyl)piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 38071484
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 2037070
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769460
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanone
CID 4297201
[1-(4-chlorophenyl)-5-methylpyrazol-4-yl]-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 24629532
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[4-(2-hydroxy-5-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 55862647
[4-(benzenesulfonyl)piperazin-1-yl]-(2,6-difluorophenyl)methanone
CID 2225542
[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 27257536

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methanone?
The IUPAC name of [4-(benzenesulfonyl)piperazin-1-yl]-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methanone (CID 27509662) is [4-(benzenesulfonyl)piperazin-1-yl]-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methanone.
What is the SMILES notation for [4-(benzenesulfonyl)piperazin-1-yl]-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methanone?
The canonical SMILES for [4-(benzenesulfonyl)piperazin-1-yl]-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methanone is Cc1nn(-c2ccc(F)cc2)c(Cl)c1C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [4-(benzenesulfonyl)piperazin-1-yl]-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methanone?
The InChIKey is JHHXJCYLXXOTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN4O3S/c1-15-19(20(22)27(24-15)17-9-7-16(23)8-10-17)21(28)25-11-13-26(14-12-25)31(29,30)18-5-3-2-4-6-18/h2-10H,11-14H2,1H3.
What are the key properties of [4-(benzenesulfonyl)piperazin-1-yl]-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methanone?
[4-(benzenesulfonyl)piperazin-1-yl]-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methanone has a molecular weight of 462.93 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)piperazin-1-yl]-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methanone is sourced from PubChem (CID 27509662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).