[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C21H21ClN4O3S — CID 52525608

IUPAC[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H21ClN4O3S/c1-30(28,29)25-13-11-24(12-14-25)21(27)19-15-26(18-5-3-2-4-6-18)23-20(19)16-7-9-17(22)10-8-16/h2-10,15H,11-14H2,1H3
InChIKeyJVLSNKPJRUYUGH-UHFFFAOYSA-N
MW444.94 g/mol
LogP2.91
Rot. Bonds4

About [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 52525608) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID52525608
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC Name[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H21ClN4O3S/c1-30(28,29)25-13-11-24(12-14-25)21(27)19-15-26(18-5-3-2-4-6-18)23-20(19)16-7-9-17(22)10-8-16/h2-10,15H,11-14H2,1H3
InChIKeyJVLSNKPJRUYUGH-UHFFFAOYSA-N
XLogP2.91
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 24667286
(4-benzhydrylpiperazin-1-yl)-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methanone
CID 4603079
N,N-diethyl-4-[3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonyl]piperazine-1-sulfonamide
CID 24598472
1-[4-[1-(4-methylphenyl)-3-phenylpyrazole-4-carbonyl]piperazin-1-yl]ethanone
CID 29202210
[1-(4-methylphenyl)-3-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200834
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-pyrrolidin-1-ylmethanone
CID 29200826
[4-(4-chlorophenyl)piperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone
CID 60557626
N'-(1,3-diphenylpyrazole-4-carbonyl)-1-methylsulfonylpiperidine-4-carbohydrazide
CID 24629750
(E)-3-(1,3-diphenylpyrazol-4-yl)-1-(4-methylsulfonylpiperazin-1-yl)prop-2-en-1-one
CID 31801388
1-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]piperidine-3-carboxamide
CID 60588958
N-benzyl-1-[3-(4-chlorophenyl)-1-phenylpyrazole-4-carbonyl]piperidine-4-carboxamide
CID 26456307
(1,3-diphenylpyrazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 52525608) is [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)CC1.
What is the InChIKey of [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is JVLSNKPJRUYUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c1-30(28,29)25-13-11-24(12-14-25)21(27)19-15-26(18-5-3-2-4-6-18)23-20(19)16-7-9-17(22)10-8-16/h2-10,15H,11-14H2,1H3.
What are the key properties of [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 444.94 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 52525608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).