3-[(3R)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-6-chloro-1-methyl-4-phenylquinolin-2-one

C25H20ClN3O2S — CID 40804375

IUPAC3-[(3R)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-6-chloro-1-methyl-4-phenylquinolin-2-one
SMILESCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3n(C)c2=O)C[C@@H]1c1cccs1
InChIInChI=1S/C25H20ClN3O2S/c1-15(30)29-21(22-9-6-12-32-22)14-19(27-29)24-23(16-7-4-3-5-8-16)18-13-17(26)10-11-20(18)28(2)25(24)31/h3-13,21H,14H2,1-2H3/t21-/m1/s1
InChIKeyDEVJWJNKILAHEE-OAQYLSRUSA-N
MW461.97 g/mol
LogP5.62
Rot. Bonds3

About 3-[(3R)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-6-chloro-1-methyl-4-phenylquinolin-2-one

3-[(3R)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-6-chloro-1-methyl-4-phenylquinolin-2-one (PubChem CID 40804375) has the molecular formula C25H20ClN3O2S and a molecular weight of 461.97 g/mol. Its IUPAC name is 3-[(3R)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-6-chloro-1-methyl-4-phenylquinolin-2-one.

Molecular Properties

Compound Name3-[(3R)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-6-chloro-1-methyl-4-phenylquinolin-2-one
PubChem CID40804375
Molecular FormulaC25H20ClN3O2S
Molecular Weight461.97 g/mol
Exact Mass461.10
IUPAC Name3-[(3R)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-6-chloro-1-methyl-4-phenylquinolin-2-one
SMILESCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3n(C)c2=O)C[C@@H]1c1cccs1
InChIInChI=1S/C25H20ClN3O2S/c1-15(30)29-21(22-9-6-12-32-22)14-19(27-29)24-23(16-7-4-3-5-8-16)18-13-17(26)10-11-20(18)28(2)25(24)31/h3-13,21H,14H2,1-2H3/t21-/m1/s1
InChIKeyDEVJWJNKILAHEE-OAQYLSRUSA-N
XLogP5.62
TPSA54.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(3R)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-6-chloro-1-methyl-4-phenylquinolin-2-one with MolForge

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Related Compounds

3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one
CID 136915115
6-chloro-3-[(3S)-3-(furan-2-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-methyl-4-phenylquinolin-2-one
CID 40881518
1-[(3S)-5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 40916523
1-(3-thiophen-2-yl-5-thiophen-3-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 47087854
1-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 18359788
3-[(3R)-2-acetyl-3-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 136718570
N-[4-(2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl)phenyl]-4-chlorobenzenesulfonamide
CID 4575263
3-[2-acetyl-3-(2-chloro-6-fluorophenyl)-3,4-dihydropyrazol-5-yl]-7-chloro-4-phenyl-1H-quinolin-2-one
CID 136798764
1-(5-pyridin-3-yl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone
CID 13205628
3-[2-acetyl-3-(2-chloroquinolin-3-yl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 135877299
N-[3-[(3S)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]phenyl]acetamide
CID 40819667
N-(6-chloro-1-methyl-2-oxo-4-phenylquinolin-3-yl)acetamide
CID 11727151

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-6-chloro-1-methyl-4-phenylquinolin-2-one?
The IUPAC name of 3-[(3R)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-6-chloro-1-methyl-4-phenylquinolin-2-one (CID 40804375) is 3-[(3R)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-6-chloro-1-methyl-4-phenylquinolin-2-one.
What is the SMILES notation for 3-[(3R)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-6-chloro-1-methyl-4-phenylquinolin-2-one?
The canonical SMILES for 3-[(3R)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-6-chloro-1-methyl-4-phenylquinolin-2-one is CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3n(C)c2=O)C[C@@H]1c1cccs1.
What is the InChIKey of 3-[(3R)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-6-chloro-1-methyl-4-phenylquinolin-2-one?
The InChIKey is DEVJWJNKILAHEE-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H20ClN3O2S/c1-15(30)29-21(22-9-6-12-32-22)14-19(27-29)24-23(16-7-4-3-5-8-16)18-13-17(26)10-11-20(18)28(2)25(24)31/h3-13,21H,14H2,1-2H3/t21-/m1/s1.
What are the key properties of 3-[(3R)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-6-chloro-1-methyl-4-phenylquinolin-2-one?
3-[(3R)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-6-chloro-1-methyl-4-phenylquinolin-2-one has a molecular weight of 461.97 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-2-acetyl-3-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-6-chloro-1-methyl-4-phenylquinolin-2-one is sourced from PubChem (CID 40804375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).