(3S)-2-(benzenesulfonyl)-5-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)-3,4-dihydropyrazole

C23H21ClN2O4S — CID 100654898

IUPAC(3S)-2-(benzenesulfonyl)-5-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)-3,4-dihydropyrazole
SMILESCOc1cc(OC)cc([C@@H]2CC(c3ccc(Cl)cc3)=NN2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H21ClN2O4S/c1-29-19-12-17(13-20(14-19)30-2)23-15-22(16-8-10-18(24)11-9-16)25-26(23)31(27,28)21-6-4-3-5-7-21/h3-14,23H,15H2,1-2H3/t23-/m0/s1
InChIKeyCGOCCZSTXBVXMW-QHCPKHFHSA-N
MW456.95 g/mol
LogP4.90
Rot. Bonds6

About (3S)-2-(benzenesulfonyl)-5-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)-3,4-dihydropyrazole

(3S)-2-(benzenesulfonyl)-5-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)-3,4-dihydropyrazole (PubChem CID 100654898) has the molecular formula C23H21ClN2O4S and a molecular weight of 456.95 g/mol. Its IUPAC name is (3S)-2-(benzenesulfonyl)-5-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)-3,4-dihydropyrazole.

Molecular Properties

Compound Name(3S)-2-(benzenesulfonyl)-5-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)-3,4-dihydropyrazole
PubChem CID100654898
Molecular FormulaC23H21ClN2O4S
Molecular Weight456.95 g/mol
Exact Mass456.09
IUPAC Name(3S)-2-(benzenesulfonyl)-5-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)-3,4-dihydropyrazole
SMILESCOc1cc(OC)cc([C@@H]2CC(c3ccc(Cl)cc3)=NN2S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C23H21ClN2O4S/c1-29-19-12-17(13-20(14-19)30-2)23-15-22(16-8-10-18(24)11-9-16)25-26(23)31(27,28)21-6-4-3-5-7-21/h3-14,23H,15H2,1-2H3/t23-/m0/s1
InChIKeyCGOCCZSTXBVXMW-QHCPKHFHSA-N
XLogP4.90
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.95
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-2-(benzenesulfonyl)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 41056967
5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydropyrazole
CID 11841107
(3S)-2-(benzenesulfonyl)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazole
CID 7377538
2-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole
CID 4963246
(3R)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazole
CID 1022183
3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 3838829
N-[4-[(3R)-2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]ethanesulfonamide
CID 41029681
2-(4-chlorophenyl)sulfonyl-5-(3,4-dimethoxyphenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole
CID 23800160
2-(4-chlorophenyl)sulfonyl-5-(3,4-dimethoxyphenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazole
CID 23742020
(3R)-2-(benzenesulfonyl)-3-(2-methoxyphenyl)-5-phenyl-3,4-dihydropyrazole
CID 7120948
2-(benzenesulfonyl)-5-(furan-2-yl)-3-(3-methoxyphenyl)-3,4-dihydropyrazole
CID 71779702
(3S)-2-(benzenesulfonyl)-5-(4-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazole
CID 51471684

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(benzenesulfonyl)-5-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)-3,4-dihydropyrazole?
The IUPAC name of (3S)-2-(benzenesulfonyl)-5-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)-3,4-dihydropyrazole (CID 100654898) is (3S)-2-(benzenesulfonyl)-5-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)-3,4-dihydropyrazole.
What is the SMILES notation for (3S)-2-(benzenesulfonyl)-5-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)-3,4-dihydropyrazole?
The canonical SMILES for (3S)-2-(benzenesulfonyl)-5-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)-3,4-dihydropyrazole is COc1cc(OC)cc([C@@H]2CC(c3ccc(Cl)cc3)=NN2S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of (3S)-2-(benzenesulfonyl)-5-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)-3,4-dihydropyrazole?
The InChIKey is CGOCCZSTXBVXMW-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21ClN2O4S/c1-29-19-12-17(13-20(14-19)30-2)23-15-22(16-8-10-18(24)11-9-16)25-26(23)31(27,28)21-6-4-3-5-7-21/h3-14,23H,15H2,1-2H3/t23-/m0/s1.
What are the key properties of (3S)-2-(benzenesulfonyl)-5-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)-3,4-dihydropyrazole?
(3S)-2-(benzenesulfonyl)-5-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)-3,4-dihydropyrazole has a molecular weight of 456.95 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(benzenesulfonyl)-5-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)-3,4-dihydropyrazole is sourced from PubChem (CID 100654898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).