4-[(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-N-(3-methoxyphenyl)-4-oxobutanamide

C35H29ClN4O4 — CID 136718572

IUPAC4-[(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-N-(3-methoxyphenyl)-4-oxobutanamide
SMILESCOc1cccc(NC(=O)CCC(=O)N2N=C(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)C[C@@H]2c2ccccc2)c1
InChIInChI=1S/C35H29ClN4O4/c1-44-26-14-8-13-25(20-26)37-31(41)17-18-32(42)40-30(22-9-4-2-5-10-22)21-29(39-40)34-33(23-11-6-3-7-12-23)27-19-24(36)15-16-28(27)38-35(34)43/h2-16,19-20,30H,17-18,21H2,1H3,(H,37,41)(H,38,43)/t30-/m1/s1
InChIKeyLJNFXZMIWKPHPN-SSEXGKCCSA-N
MW605.09 g/mol
LogP6.95
Rot. Bonds8

About 4-[(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-N-(3-methoxyphenyl)-4-oxobutanamide

4-[(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-N-(3-methoxyphenyl)-4-oxobutanamide (PubChem CID 136718572) has the molecular formula C35H29ClN4O4 and a molecular weight of 605.09 g/mol. Its IUPAC name is 4-[(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-N-(3-methoxyphenyl)-4-oxobutanamide.

Molecular Properties

Compound Name4-[(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-N-(3-methoxyphenyl)-4-oxobutanamide
PubChem CID136718572
Molecular FormulaC35H29ClN4O4
Molecular Weight605.09 g/mol
Exact Mass604.19
IUPAC Name4-[(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-N-(3-methoxyphenyl)-4-oxobutanamide
SMILESCOc1cccc(NC(=O)CCC(=O)N2N=C(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)C[C@@H]2c2ccccc2)c1
InChIInChI=1S/C35H29ClN4O4/c1-44-26-14-8-13-25(20-26)37-31(41)17-18-32(42)40-30(22-9-4-2-5-10-22)21-29(39-40)34-33(23-11-6-3-7-12-23)27-19-24(36)15-16-28(27)38-35(34)43/h2-16,19-20,30H,17-18,21H2,1H3,(H,37,41)(H,38,43)/t30-/m1/s1
InChIKeyLJNFXZMIWKPHPN-SSEXGKCCSA-N
XLogP6.95
TPSA103.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.09
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3131545
4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 2872495
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-[(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1387742
5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-methoxyphenyl)-N-phenyl-3,4-dihydropyrazole-2-carbothioamide
CID 4173010
4-[3-(4-chlorophenyl)-5-[4-(3-fluorophenyl)-6-methoxy-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136927376
3-[(3R)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 136718568
6-chloro-3-[(3R)-3-(4-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136691265
6-chloro-3-[(3S)-3-(4-methoxyphenyl)-2-(2-piperidin-1-ylacetyl)-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 136691264
(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 136829380
4-[(3S)-3-(4-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136857955
4-[(3R)-3-(4-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136857956

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-N-(3-methoxyphenyl)-4-oxobutanamide?
The IUPAC name of 4-[(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-N-(3-methoxyphenyl)-4-oxobutanamide (CID 136718572) is 4-[(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-N-(3-methoxyphenyl)-4-oxobutanamide.
What is the SMILES notation for 4-[(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-N-(3-methoxyphenyl)-4-oxobutanamide?
The canonical SMILES for 4-[(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-N-(3-methoxyphenyl)-4-oxobutanamide is COc1cccc(NC(=O)CCC(=O)N2N=C(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)C[C@@H]2c2ccccc2)c1.
What is the InChIKey of 4-[(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-N-(3-methoxyphenyl)-4-oxobutanamide?
The InChIKey is LJNFXZMIWKPHPN-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H29ClN4O4/c1-44-26-14-8-13-25(20-26)37-31(41)17-18-32(42)40-30(22-9-4-2-5-10-22)21-29(39-40)34-33(23-11-6-3-7-12-23)27-19-24(36)15-16-28(27)38-35(34)43/h2-16,19-20,30H,17-18,21H2,1H3,(H,37,41)(H,38,43)/t30-/m1/s1.
What are the key properties of 4-[(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-N-(3-methoxyphenyl)-4-oxobutanamide?
4-[(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-N-(3-methoxyphenyl)-4-oxobutanamide has a molecular weight of 605.09 g/mol, XLogP of 6.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-N-(3-methoxyphenyl)-4-oxobutanamide is sourced from PubChem (CID 136718572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).