2-chloro-6-methyl-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline

C21H20ClN3O2S — CID 7232636

IUPAC2-chloro-6-methyl-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
SMILESCc1ccc(C2=NN(S(C)(=O)=O)[C@@H](c3cc4cc(C)ccc4nc3Cl)C2)cc1
InChIInChI=1S/C21H20ClN3O2S/c1-13-4-7-15(8-5-13)19-12-20(25(24-19)28(3,26)27)17-11-16-10-14(2)6-9-18(16)23-21(17)22/h4-11,20H,12H2,1-3H3/t20-/m1/s1
InChIKeyRTSFIIDWWNOMAE-HXUWFJFHSA-N
MW413.93 g/mol
LogP4.62
Rot. Bonds3

About 2-chloro-6-methyl-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline

2-chloro-6-methyl-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline (PubChem CID 7232636) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is 2-chloro-6-methyl-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline.

Molecular Properties

Compound Name2-chloro-6-methyl-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
PubChem CID7232636
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name2-chloro-6-methyl-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
SMILESCc1ccc(C2=NN(S(C)(=O)=O)[C@@H](c3cc4cc(C)ccc4nc3Cl)C2)cc1
InChIInChI=1S/C21H20ClN3O2S/c1-13-4-7-15(8-5-13)19-12-20(25(24-19)28(3,26)27)17-11-16-10-14(2)6-9-18(16)23-21(17)22/h4-11,20H,12H2,1-3H3/t20-/m1/s1
InChIKeyRTSFIIDWWNOMAE-HXUWFJFHSA-N
XLogP4.62
TPSA62.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 54.62
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-3-[5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-6-methylquinoline
CID 23800421
2-chloro-6,7-dimethoxy-3-[(3S)-5-(4-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 992000
3-[(3R)-2-(benzenesulfonyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-2-chloroquinoline
CID 51967938
2-chloro-8-methoxy-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 99796423
2-chloro-3-[(3R)-5-(furan-2-yl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]-7-methylquinoline
CID 992005
2-chloro-6-ethoxy-3-[(3R)-5-(3-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 41094763
1-[3-(2-chloro-6-methylquinolin-3-yl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 3763187
2-chloro-6-ethoxy-3-[5-(2-methoxyphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline
CID 4600879
(3R)-3-(2-methoxyphenyl)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 703901
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
(3S)-5-(4-methoxyphenyl)-3-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazole
CID 703928

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline?
The IUPAC name of 2-chloro-6-methyl-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline (CID 7232636) is 2-chloro-6-methyl-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline.
What is the SMILES notation for 2-chloro-6-methyl-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline?
The canonical SMILES for 2-chloro-6-methyl-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline is Cc1ccc(C2=NN(S(C)(=O)=O)[C@@H](c3cc4cc(C)ccc4nc3Cl)C2)cc1.
What is the InChIKey of 2-chloro-6-methyl-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline?
The InChIKey is RTSFIIDWWNOMAE-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-13-4-7-15(8-5-13)19-12-20(25(24-19)28(3,26)27)17-11-16-10-14(2)6-9-18(16)23-21(17)22/h4-11,20H,12H2,1-3H3/t20-/m1/s1.
What are the key properties of 2-chloro-6-methyl-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline?
2-chloro-6-methyl-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline has a molecular weight of 413.93 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-3-[(3R)-5-(4-methylphenyl)-2-methylsulfonyl-3,4-dihydropyrazol-3-yl]quinoline is sourced from PubChem (CID 7232636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).