1-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C19H16ClN3OS — CID 3456506

IUPAC1-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2cccs2)CC1c1cc2cc(C)ccc2nc1Cl
InChIInChI=1S/C19H16ClN3OS/c1-11-5-6-15-13(8-11)9-14(19(20)21-15)17-10-16(18-4-3-7-25-18)22-23(17)12(2)24/h3-9,17H,10H2,1-2H3
InChIKeyKZYQWJGXNFGFMW-UHFFFAOYSA-N
MW369.88 g/mol
LogP4.96
Rot. Bonds2

About 1-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

1-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 3456506) has the molecular formula C19H16ClN3OS and a molecular weight of 369.88 g/mol. Its IUPAC name is 1-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID3456506
Molecular FormulaC19H16ClN3OS
Molecular Weight369.88 g/mol
Exact Mass369.07
IUPAC Name1-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2cccs2)CC1c1cc2cc(C)ccc2nc1Cl
InChIInChI=1S/C19H16ClN3OS/c1-11-5-6-15-13(8-11)9-14(19(20)21-15)17-10-16(18-4-3-7-25-18)22-23(17)12(2)24/h3-9,17H,10H2,1-2H3
InChIKeyKZYQWJGXNFGFMW-UHFFFAOYSA-N
XLogP4.96
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.88
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone with MolForge

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Related Compounds

(E)-3-(2-chloro-6-methyl-3-quinolyl)-1-(3-thienyl)prop-2-en-1-one
CID 45258773
Cyclopropanecarboxylic acid (2-chloro-6-methyl-quinolin-3-ylmethyl)-thiophen-2-ylmethyl-amide
CID 1459825
2-chloro-8-methyl-3-(1-(methylsulfonyl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-5-yl)quinoline
CID 3468638
2-Chloro-6-methyl-3-(2-methylsulfonyl-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl)quinoline
CID 3835107
2-Chloro-3-(2-ethanesulfonyl-5-thiophen-2-yl-3,4-dihydro-2H-pyrazol-3-yl)-6-methyl-quinoline
CID 4253516
N-[(2-chloro-6,7-dimethylquinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 1459931
4-(5-(2-chloro-8-methylquinolin-3-yl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)-4-oxobutanoic acid
CID 3782523
(2-Chloro-6-methyl-quinolin-3-ylmethyl)-thiophen-2-ylmethyl-amine
CID 857444
N-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 1459862
2-Chloro-3-(2-methanesulfonyl-5-thiophen-2-yl-3,4-dihydro-2H-pyrazol-3-yl)-7-methyl-quinoline
CID 3248048
5-[3-(2-Chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 3801855
4-(5-(2-chloro-6-methylquinolin-3-yl)-3-(thiophen-2-yl)-4,5-dihydro-1H-pyrazol-1-yl)-4-oxobutanoic acid
CID 5143081

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 3456506) is 1-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2cccs2)CC1c1cc2cc(C)ccc2nc1Cl.
What is the InChIKey of 1-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is KZYQWJGXNFGFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3OS/c1-11-5-6-15-13(8-11)9-14(19(20)21-15)17-10-16(18-4-3-7-25-18)22-23(17)12(2)24/h3-9,17H,10H2,1-2H3.
What are the key properties of 1-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
1-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 369.88 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloro-6-methylquinolin-3-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 3456506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).