methyl 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate

C29H23ClFN3O4 — CID 155549350

IUPACmethyl 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(F)cc1
InChIInChI=1S/C29H23ClFN3O4/c1-38-26(36)14-13-25(35)34-24(17-7-10-20(31)11-8-17)16-23(33-34)28-27(18-5-3-2-4-6-18)21-15-19(30)9-12-22(21)32-29(28)37/h2-12,15,24H,13-14,16H2,1H3,(H,32,37)
InChIKeyNVRWHQFTWUPJCM-UHFFFAOYSA-N
MW531.97 g/mol
LogP5.62
Rot. Bonds6

About methyl 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate

methyl 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate (PubChem CID 155549350) has the molecular formula C29H23ClFN3O4 and a molecular weight of 531.97 g/mol. Its IUPAC name is methyl 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
PubChem CID155549350
Molecular FormulaC29H23ClFN3O4
Molecular Weight531.97 g/mol
Exact Mass531.14
IUPAC Namemethyl 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(F)cc1
InChIInChI=1S/C29H23ClFN3O4/c1-38-26(36)14-13-25(35)34-24(17-7-10-20(31)11-8-17)16-23(33-34)28-27(18-5-3-2-4-6-18)21-15-19(30)9-12-22(21)32-29(28)37/h2-12,15,24H,13-14,16H2,1H3,(H,32,37)
InChIKeyNVRWHQFTWUPJCM-UHFFFAOYSA-N
XLogP5.62
TPSA91.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.97
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate with MolForge

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Related Compounds

6-chloro-3-[(3R)-3-(4-fluorophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135903048
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
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
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
4-[(3S)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(3,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136718573
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
5-[(3S)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 136911831
5-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 135517270
6-chloro-3-[(3R)-3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
CID 135903034
3-[(3R)-2-acetyl-3-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 136718570

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The IUPAC name of 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) is methyl 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The canonical SMILES for methyl 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is COC(=O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(F)cc1.
What is the InChIKey of methyl 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
The InChIKey is NVRWHQFTWUPJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN3O4/c1-38-26(36)14-13-25(35)34-24(17-7-10-20(31)11-8-17)16-23(33-34)28-27(18-5-3-2-4-6-18)21-15-19(30)9-12-22(21)32-29(28)37/h2-12,15,24H,13-14,16H2,1H3,(H,32,37).
What are the key properties of methyl 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate?
methyl 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate has a molecular weight of 531.97 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate is sourced from PubChem (CID 155549350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).