2-chloro-8-methoxy-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline

C21H20ClN3O3S — CID 99796423

IUPAC2-chloro-8-methoxy-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
SMILESCOc1cccc2cc([C@H]3CC(c4ccc(C)cc4)=NN3S(C)(=O)=O)c(Cl)nc12
InChIInChI=1S/C21H20ClN3O3S/c1-13-7-9-14(10-8-13)17-12-18(25(24-17)29(3,26)27)16-11-15-5-4-6-19(28-2)20(15)23-21(16)22/h4-11,18H,12H2,1-3H3/t18-/m1/s1
InChIKeyJQGSDTKKTHTWAY-GOSISDBHSA-N
MW429.93 g/mol
LogP4.32
Rot. Bonds4

About 2-chloro-8-methoxy-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline

2-chloro-8-methoxy-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline (PubChem CID 99796423) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 2-chloro-8-methoxy-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline.

Molecular Properties

Compound Name2-chloro-8-methoxy-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
PubChem CID99796423
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name2-chloro-8-methoxy-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
SMILESCOc1cccc2cc([C@H]3CC(c4ccc(C)cc4)=NN3S(C)(=O)=O)c(Cl)nc12
InChIInChI=1S/C21H20ClN3O3S/c1-13-7-9-14(10-8-13)17-12-18(25(24-17)29(3,26)27)16-11-15-5-4-6-19(28-2)20(15)23-21(16)22/h4-11,18H,12H2,1-3H3/t18-/m1/s1
InChIKeyJQGSDTKKTHTWAY-GOSISDBHSA-N
XLogP4.32
TPSA71.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-8-methoxy-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-(2-methoxyphenyl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 703901
2-chloro-3-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-6-methylquinoline
CID 23800421
2-chloro-6-methyl-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 7232636
2-chloro-6,7-dimethoxy-3-[(3S)-5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 992000
3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 86819979
(3R)-3-(2,4-dimethoxyphenyl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 99797660
(3R)-3-(2-methoxyphenyl)-5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 1386618
3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 4309682
3-[(3R)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloroquinoline
CID 51967938
(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 703928
4-[(3R)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 99796174
[3-(2-chloro-8-methoxyquinolin-3-yl)-5-(3-chlorophenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 86819945

Frequently Asked Questions

What is the IUPAC name of 2-chloro-8-methoxy-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline?
The IUPAC name of 2-chloro-8-methoxy-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline (CID 99796423) is 2-chloro-8-methoxy-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline.
What is the SMILES notation for 2-chloro-8-methoxy-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline?
The canonical SMILES for 2-chloro-8-methoxy-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline is COc1cccc2cc([C@H]3CC(c4ccc(C)cc4)=NN3S(C)(=O)=O)c(Cl)nc12.
What is the InChIKey of 2-chloro-8-methoxy-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline?
The InChIKey is JQGSDTKKTHTWAY-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-13-7-9-14(10-8-13)17-12-18(25(24-17)29(3,26)27)16-11-15-5-4-6-19(28-2)20(15)23-21(16)22/h4-11,18H,12H2,1-3H3/t18-/m1/s1.
What are the key properties of 2-chloro-8-methoxy-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline?
2-chloro-8-methoxy-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline has a molecular weight of 429.93 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-8-methoxy-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline is sourced from PubChem (CID 99796423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).