4-[3-(4-chlorophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-2,2-difluoro-4-oxobutanoic acid

C28H20ClF2N3O4 — CID 155767651

IUPAC4-[3-(4-chlorophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-2,2-difluoro-4-oxobutanoic acid
SMILESO=C(CC(F)(F)C(=O)O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C28H20ClF2N3O4/c29-18-12-10-16(11-13-18)22-14-21(33-34(22)23(35)15-28(30,31)27(37)38)25-24(17-6-2-1-3-7-17)19-8-4-5-9-20(19)32-26(25)36/h1-13,22H,14-15H2,(H,32,36)(H,37,38)
InChIKeyRUBLVCDAOKOTMA-UHFFFAOYSA-N
MW535.93 g/mol
LogP5.64
Rot. Bonds6

About 4-[3-(4-chlorophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-2,2-difluoro-4-oxobutanoic acid

4-[3-(4-chlorophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-2,2-difluoro-4-oxobutanoic acid (PubChem CID 155767651) has the molecular formula C28H20ClF2N3O4 and a molecular weight of 535.93 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-2,2-difluoro-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-2,2-difluoro-4-oxobutanoic acid
PubChem CID155767651
Molecular FormulaC28H20ClF2N3O4
Molecular Weight535.93 g/mol
Exact Mass535.11
IUPAC Name4-[3-(4-chlorophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-2,2-difluoro-4-oxobutanoic acid
SMILESO=C(CC(F)(F)C(=O)O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C28H20ClF2N3O4/c29-18-12-10-16(11-13-18)22-14-21(33-34(22)23(35)15-28(30,31)27(37)38)25-24(17-6-2-1-3-7-17)19-8-4-5-9-20(19)32-26(25)36/h1-13,22H,14-15H2,(H,32,36)(H,37,38)
InChIKeyRUBLVCDAOKOTMA-UHFFFAOYSA-N
XLogP5.64
TPSA102.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.93
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-(2,4-dimethylpentanoyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
CID 174271746
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-[(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
6-chloro-3-[(3R)-3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135903048
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
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-(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
4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 2872495
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
methyl 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 155549350
4-(4-chlorophenyl)-3-[(3R)-2-[(2S)-2-methoxy-2-phenylacetyl]-3-phenyl-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
CID 136911636
7-chloro-3-[3-(4-ethylphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136798765

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-2,2-difluoro-4-oxobutanoic acid?
The IUPAC name of 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) is 4-[3-(4-chlorophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-2,2-difluoro-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-2,2-difluoro-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(4-chlorophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-2,2-difluoro-4-oxobutanoic acid is O=C(CC(F)(F)C(=O)O)N1N=C(c2c(-c3ccccc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-2,2-difluoro-4-oxobutanoic acid?
The InChIKey is RUBLVCDAOKOTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClF2N3O4/c29-18-12-10-16(11-13-18)22-14-21(33-34(22)23(35)15-28(30,31)27(37)38)25-24(17-6-2-1-3-7-17)19-8-4-5-9-20(19)32-26(25)36/h1-13,22H,14-15H2,(H,32,36)(H,37,38).
What are the key properties of 4-[3-(4-chlorophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-2,2-difluoro-4-oxobutanoic acid?
4-[3-(4-chlorophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-2,2-difluoro-4-oxobutanoic acid has a molecular weight of 535.93 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-2,2-difluoro-4-oxobutanoic acid is sourced from PubChem (CID 155767651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).