3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one

C24H18ClN3O2S — CID 136915115

IUPAC3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one
SMILESCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@H]1c1cccs1
InChIInChI=1S/C24H18ClN3O2S/c1-14(29)28-20(21-7-4-12-31-21)13-19(27-28)23-22(15-8-10-16(25)11-9-15)17-5-2-3-6-18(17)26-24(23)30/h2-12,20H,13H2,1H3,(H,26,30)/t20-/m0/s1
InChIKeyAKOORTOSILBTON-FQEVSTJZSA-N
MW447.95 g/mol
LogP5.61
Rot. Bonds3

About 3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one

3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one (PubChem CID 136915115) has the molecular formula C24H18ClN3O2S and a molecular weight of 447.95 g/mol. Its IUPAC name is 3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one
PubChem CID136915115
Molecular FormulaC24H18ClN3O2S
Molecular Weight447.95 g/mol
Exact Mass447.08
IUPAC Name3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one
SMILESCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@H]1c1cccs1
InChIInChI=1S/C24H18ClN3O2S/c1-14(29)28-20(21-7-4-12-31-21)13-19(27-28)23-22(15-8-10-16(25)11-9-15)17-5-2-3-6-18(17)26-24(23)30/h2-12,20H,13H2,1H3,(H,26,30)/t20-/m0/s1
InChIKeyAKOORTOSILBTON-FQEVSTJZSA-N
XLogP5.61
TPSA65.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.95
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one 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

3-[(3R)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one
CID 136718228
3-[(3R)-2-acetyl-3-(2-fluorophenyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136877388
4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-[3-(1,3-thiazol-2-yl)propanoyl]-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
CID 166090329
3-[(3R)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-6-chloro-1-methyl-4-phenylquinolin-2-one
CID 40804375
4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-(2,4-dimethylpentanoyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
CID 174271746
3-[(3S)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135887552
3-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-(4-methylphenyl)-1H-quinolin-2-one
CID 136915128
3-[(3R)-2-acetyl-3-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 136718570
4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-[3-(2H-tetrazol-5-yl)propanoyl]-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
CID 166090318
4-(4-chlorophenyl)-3-[(3R)-2-[(2S)-2-methoxy-2-phenylacetyl]-3-phenyl-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
CID 136911636
5-[2-[5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 174268572
3-[(3R)-2-acetyl-3-quinolin-2-yl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135933522

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one?
The IUPAC name of 3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one (CID 136915115) is 3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one.
What is the SMILES notation for 3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one?
The canonical SMILES for 3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one is CC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@H]1c1cccs1.
What is the InChIKey of 3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one?
The InChIKey is AKOORTOSILBTON-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H18ClN3O2S/c1-14(29)28-20(21-7-4-12-31-21)13-19(27-28)23-22(15-8-10-16(25)11-9-15)17-5-2-3-6-18(17)26-24(23)30/h2-12,20H,13H2,1H3,(H,26,30)/t20-/m0/s1.
What are the key properties of 3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one?
3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one has a molecular weight of 447.95 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one is sourced from PubChem (CID 136915115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).