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

C31H29Cl2N3O2 — CID 174271746

IUPAC4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-(2,4-dimethylpentanoyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
SMILESCC(C)CC(C)C(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C31H29Cl2N3O2/c1-18(2)16-19(3)31(38)36-27(20-8-12-22(32)13-9-20)17-26(35-36)29-28(21-10-14-23(33)15-11-21)24-6-4-5-7-25(24)34-30(29)37/h4-15,18-19,27H,16-17H2,1-3H3,(H,34,37)
InChIKeyDFDXENGTVAGYJG-UHFFFAOYSA-N
MW546.50 g/mol
LogP7.86
Rot. Bonds6

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

4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-(2,4-dimethylpentanoyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one (PubChem CID 174271746) has the molecular formula C31H29Cl2N3O2 and a molecular weight of 546.50 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-(2,4-dimethylpentanoyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-(2,4-dimethylpentanoyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
PubChem CID174271746
Molecular FormulaC31H29Cl2N3O2
Molecular Weight546.50 g/mol
Exact Mass545.16
IUPAC Name4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-(2,4-dimethylpentanoyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
SMILESCC(C)CC(C)C(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C31H29Cl2N3O2/c1-18(2)16-19(3)31(38)36-27(20-8-12-22(32)13-9-20)17-26(35-36)29-28(21-10-14-23(33)15-11-21)24-6-4-5-7-25(24)34-30(29)37/h4-15,18-19,27H,16-17H2,1-3H3,(H,34,37)
InChIKeyDFDXENGTVAGYJG-UHFFFAOYSA-N
XLogP7.86
TPSA65.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.50
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chlorophenyl)-3-[(3R)-2-[(2S)-2-methoxy-2-phenylacetyl]-3-phenyl-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
CID 136911636
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
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
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
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-[3-(1,3-thiazol-2-yl)propanoyl]-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one
CID 166090329
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-[(3R)-3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135903048
3-[(3S)-3-(1,3-benzodioxol-5-yl)-2-(2-methylpropanoyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 135935319
3-[(3R)-2-acetyl-3-(furan-2-yl)-3,4-dihydropyrazol-5-yl]-4-(4-chlorophenyl)-1H-quinolin-2-one
CID 136718228
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
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-(2,4-dimethylpentanoyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one?
The IUPAC name of 4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-(2,4-dimethylpentanoyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one (CID 174271746) is 4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-(2,4-dimethylpentanoyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-(2,4-dimethylpentanoyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one?
The canonical SMILES for 4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-(2,4-dimethylpentanoyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one is CC(C)CC(C)C(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-(2,4-dimethylpentanoyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one?
The InChIKey is DFDXENGTVAGYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29Cl2N3O2/c1-18(2)16-19(3)31(38)36-27(20-8-12-22(32)13-9-20)17-26(35-36)29-28(21-10-14-23(33)15-11-21)24-6-4-5-7-25(24)34-30(29)37/h4-15,18-19,27H,16-17H2,1-3H3,(H,34,37).
What are the key properties of 4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-(2,4-dimethylpentanoyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one?
4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-(2,4-dimethylpentanoyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one has a molecular weight of 546.50 g/mol, XLogP of 7.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[3-(4-chlorophenyl)-2-(2,4-dimethylpentanoyl)-3,4-dihydropyrazol-5-yl]-1H-quinolin-2-one is sourced from PubChem (CID 174271746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).