2-chloro-3-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-6-methylquinoline

C21H20ClN3O3S — CID 23800421

IUPAC2-chloro-3-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-6-methylquinoline
SMILESCOc1ccc(C2=NN(S(C)(=O)=O)C(c3cc4cc(C)ccc4nc3Cl)C2)cc1
InChIInChI=1S/C21H20ClN3O3S/c1-13-4-9-18-15(10-13)11-17(21(22)23-18)20-12-19(24-25(20)29(3,26)27)14-5-7-16(28-2)8-6-14/h4-11,20H,12H2,1-3H3
InChIKeyBGOJLXVVCCGOAY-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.32
Rot. Bonds4

About 2-chloro-3-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-6-methylquinoline

2-chloro-3-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-6-methylquinoline (PubChem CID 23800421) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 2-chloro-3-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-6-methylquinoline.

Molecular Properties

Compound Name2-chloro-3-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-6-methylquinoline
PubChem CID23800421
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name2-chloro-3-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-6-methylquinoline
SMILESCOc1ccc(C2=NN(S(C)(=O)=O)C(c3cc4cc(C)ccc4nc3Cl)C2)cc1
InChIInChI=1S/C21H20ClN3O3S/c1-13-4-9-18-15(10-13)11-17(21(22)23-18)20-12-19(24-25(20)29(3,26)27)14-5-7-16(28-2)8-6-14/h4-11,20H,12H2,1-3H3
InChIKeyBGOJLXVVCCGOAY-UHFFFAOYSA-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'}

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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
2-chloro-6,7-dimethoxy-3-[(3S)-5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 992000
2-chloro-6-ethoxy-3-[(3R)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 41094763
2-chloro-8-methoxy-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 99796423
(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 703928
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
1-[(3R)-3-(2-chloro-6-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 1387602
3-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 4309682
2-chloro-6-ethoxy-3-[5-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 4600879
3-(4-chlorophenyl)-5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 3838829
3-[(3R)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloroquinoline
CID 51967938

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-6-methylquinoline?
The IUPAC name of 2-chloro-3-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-6-methylquinoline (CID 23800421) is 2-chloro-3-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-6-methylquinoline.
What is the SMILES notation for 2-chloro-3-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-6-methylquinoline?
The canonical SMILES for 2-chloro-3-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-6-methylquinoline is COc1ccc(C2=NN(S(C)(=O)=O)C(c3cc4cc(C)ccc4nc3Cl)C2)cc1.
What is the InChIKey of 2-chloro-3-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-6-methylquinoline?
The InChIKey is BGOJLXVVCCGOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-13-4-9-18-15(10-13)11-17(21(22)23-18)20-12-19(24-25(20)29(3,26)27)14-5-7-16(28-2)8-6-14/h4-11,20H,12H2,1-3H3.
What are the key properties of 2-chloro-3-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-6-methylquinoline?
2-chloro-3-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-6-methylquinoline 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-3-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-6-methylquinoline is sourced from PubChem (CID 23800421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).