3-[(3R)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloroquinoline

C25H20ClN3O2S — CID 51967938

IUPAC3-[(3R)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloroquinoline
SMILESCc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cc4ccccc4nc3Cl)C2)cc1
InChIInChI=1S/C25H20ClN3O2S/c1-17-11-13-18(14-12-17)23-16-24(21-15-19-7-5-6-10-22(19)27-25(21)26)29(28-23)32(30,31)20-8-3-2-4-9-20/h2-15,24H,16H2,1H3/t24-/m1/s1
InChIKeyZKSUUGZHOJJSQT-XMMPIXPASA-N
MW461.97 g/mol
LogP5.74
Rot. Bonds4

About 3-[(3R)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloroquinoline

3-[(3R)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloroquinoline (PubChem CID 51967938) has the molecular formula C25H20ClN3O2S and a molecular weight of 461.97 g/mol. Its IUPAC name is 3-[(3R)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloroquinoline.

Molecular Properties

Compound Name3-[(3R)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloroquinoline
PubChem CID51967938
Molecular FormulaC25H20ClN3O2S
Molecular Weight461.97 g/mol
Exact Mass461.10
IUPAC Name3-[(3R)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloroquinoline
SMILESCc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cc4ccccc4nc3Cl)C2)cc1
InChIInChI=1S/C25H20ClN3O2S/c1-17-11-13-18(14-12-17)23-16-24(21-15-19-7-5-6-10-22(19)27-25(21)26)29(28-23)32(30,31)20-8-3-2-4-9-20/h2-15,24H,16H2,1H3/t24-/m1/s1
InChIKeyZKSUUGZHOJJSQT-XMMPIXPASA-N
XLogP5.74
TPSA62.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-6-methyl-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 7232636
(3S)-2-(benzenesulfonyl)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazole
CID 7377538
2-(benzenesulfonyl)-3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole
CID 3703807
5-[(3R)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]quinoxaline
CID 51701428
5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydropyrazole
CID 11841107
2-chloro-3-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-6-methylquinoline
CID 23800421
2-[(3S)-2-(4-methylphenyl)sulfonyl-5-phenyl-3,4-dihydropyrazol-3-yl]quinoxaline
CID 100661057
2-chloro-8-methoxy-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 99796423
2-(benzenesulfonyl)-3-(3,4-dimethoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazole
CID 4963246
(3R)-2-(benzenesulfonyl)-5-(4-chlorophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 41056967
(3S)-2-(benzenesulfonyl)-5-(4-chlorophenyl)-3-(3,5-dimethoxyphenyl)-3,4-dihydropyrazole
CID 100654898
4-[(3S)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 98387660

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloroquinoline?
The IUPAC name of 3-[(3R)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloroquinoline (CID 51967938) is 3-[(3R)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloroquinoline.
What is the SMILES notation for 3-[(3R)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloroquinoline?
The canonical SMILES for 3-[(3R)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloroquinoline is Cc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3cc4ccccc4nc3Cl)C2)cc1.
What is the InChIKey of 3-[(3R)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloroquinoline?
The InChIKey is ZKSUUGZHOJJSQT-XMMPIXPASA-N. The full InChI is InChI=1S/C25H20ClN3O2S/c1-17-11-13-18(14-12-17)23-16-24(21-15-19-7-5-6-10-22(19)27-25(21)26)29(28-23)32(30,31)20-8-3-2-4-9-20/h2-15,24H,16H2,1H3/t24-/m1/s1.
What are the key properties of 3-[(3R)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloroquinoline?
3-[(3R)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloroquinoline has a molecular weight of 461.97 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloroquinoline is sourced from PubChem (CID 51967938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).