4-(4-chlorophenyl)-3-[2-[2,2-difluoro-3-(1,3-thiazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one

C31H23ClF2N4O2S — CID 174268555

IUPAC4-(4-chlorophenyl)-3-[2-[2,2-difluoro-3-(1,3-thiazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
SMILESCc1ccc(C2CC(c3c(-c4ccc(Cl)cc4)c4ccccc4[nH]c3=O)=NN2C(=O)C(F)(F)Cc2nccs2)cc1
InChIInChI=1S/C31H23ClF2N4O2S/c1-18-6-8-19(9-7-18)25-16-24(37-38(25)30(40)31(33,34)17-26-35-14-15-41-26)28-27(20-10-12-21(32)13-11-20)22-4-2-3-5-23(22)36-29(28)39/h2-15,25H,16-17H2,1H3,(H,36,39)
InChIKeyOGRWHMRGTCNUGB-UHFFFAOYSA-N
MW589.07 g/mol
LogP7.17
Rot. Bonds6

About 4-(4-chlorophenyl)-3-[2-[2,2-difluoro-3-(1,3-thiazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one

4-(4-chlorophenyl)-3-[2-[2,2-difluoro-3-(1,3-thiazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one (PubChem CID 174268555) has the molecular formula C31H23ClF2N4O2S and a molecular weight of 589.07 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[2-[2,2-difluoro-3-(1,3-thiazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[2-[2,2-difluoro-3-(1,3-thiazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
PubChem CID174268555
Molecular FormulaC31H23ClF2N4O2S
Molecular Weight589.07 g/mol
Exact Mass588.12
IUPAC Name4-(4-chlorophenyl)-3-[2-[2,2-difluoro-3-(1,3-thiazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
SMILESCc1ccc(C2CC(c3c(-c4ccc(Cl)cc4)c4ccccc4[nH]c3=O)=NN2C(=O)C(F)(F)Cc2nccs2)cc1
InChIInChI=1S/C31H23ClF2N4O2S/c1-18-6-8-19(9-7-18)25-16-24(37-38(25)30(40)31(33,34)17-26-35-14-15-41-26)28-27(20-10-12-21(32)13-11-20)22-4-2-3-5-23(22)36-29(28)39/h2-15,25H,16-17H2,1H3,(H,36,39)
InChIKeyOGRWHMRGTCNUGB-UHFFFAOYSA-N
XLogP7.17
TPSA78.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.07
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chlorophenyl)-3-[(3S)-2-[2,2-difluoro-3-(1,3-oxazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
CID 174268830
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
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
4-[3-(4-chlorophenyl)-5-[4-(4-chlorophenyl)-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid
CID 166090328
4-[3-(4-chlorophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-2,2-difluoro-4-oxobutanoic acid
CID 155767651
5-[2-[(3S)-5-[4-(4-chlorophenyl)-2-oxo-1H-quinolin-3-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,3-oxazolidine-2,4-dione
CID 174268846
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-thiophen-2-yl-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one
CID 136915115
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-[5-[4-(4-bromophenyl)-2-oxo-1H-1,8-naphthyridin-3-yl]-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid
CID 174268535
3-[(3S)-2-acetyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-(4-methylphenyl)-1H-quinolin-2-one
CID 136915128
4-[(3S)-3-(4-chlorophenyl)-5-[5-(4-chlorophenyl)-7-oxo-8H-pyrido[2,3-d]pyrimidin-6-yl]-3,4-dihydropyrazol-2-yl]-3,3-difluoro-4-oxobutanoic acid
CID 174270236

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[2-[2,2-difluoro-3-(1,3-thiazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one?
The IUPAC name of 4-(4-chlorophenyl)-3-[2-[2,2-difluoro-3-(1,3-thiazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one (CID 174268555) is 4-(4-chlorophenyl)-3-[2-[2,2-difluoro-3-(1,3-thiazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[2-[2,2-difluoro-3-(1,3-thiazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one?
The canonical SMILES for 4-(4-chlorophenyl)-3-[2-[2,2-difluoro-3-(1,3-thiazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one is Cc1ccc(C2CC(c3c(-c4ccc(Cl)cc4)c4ccccc4[nH]c3=O)=NN2C(=O)C(F)(F)Cc2nccs2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[2-[2,2-difluoro-3-(1,3-thiazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one?
The InChIKey is OGRWHMRGTCNUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClF2N4O2S/c1-18-6-8-19(9-7-18)25-16-24(37-38(25)30(40)31(33,34)17-26-35-14-15-41-26)28-27(20-10-12-21(32)13-11-20)22-4-2-3-5-23(22)36-29(28)39/h2-15,25H,16-17H2,1H3,(H,36,39).
What are the key properties of 4-(4-chlorophenyl)-3-[2-[2,2-difluoro-3-(1,3-thiazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one?
4-(4-chlorophenyl)-3-[2-[2,2-difluoro-3-(1,3-thiazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one has a molecular weight of 589.07 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[2-[2,2-difluoro-3-(1,3-thiazol-2-yl)propanoyl]-3-(4-methylphenyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one is sourced from PubChem (CID 174268555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).