4-[(3R)-3-(7-ethoxy-2-oxo-1H-quinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

C25H25N3O5 — CID 42064855

IUPAC4-[(3R)-3-(7-ethoxy-2-oxo-1H-quinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCCOc1ccc2cc([C@H]3CC(c4ccc(C)cc4)=NN3C(=O)CCC(=O)O)c(=O)[nH]c2c1
InChIInChI=1S/C25H25N3O5/c1-3-33-18-9-8-17-12-19(25(32)26-20(17)13-18)22-14-21(16-6-4-15(2)5-7-16)27-28(22)23(29)10-11-24(30)31/h4-9,12-13,22H,3,10-11,14H2,1-2H3,(H,26,32)(H,30,31)/t22-/m1/s1
InChIKeyMDPXNKRQHRVXJG-JOCHJYFZSA-N
MW447.49 g/mol
LogP3.78
Rot. Bonds7

About 4-[(3R)-3-(7-ethoxy-2-oxo-1H-quinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid

4-[(3R)-3-(7-ethoxy-2-oxo-1H-quinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 42064855) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 4-[(3R)-3-(7-ethoxy-2-oxo-1H-quinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3R)-3-(7-ethoxy-2-oxo-1H-quinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID42064855
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name4-[(3R)-3-(7-ethoxy-2-oxo-1H-quinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCCOc1ccc2cc([C@H]3CC(c4ccc(C)cc4)=NN3C(=O)CCC(=O)O)c(=O)[nH]c2c1
InChIInChI=1S/C25H25N3O5/c1-3-33-18-9-8-17-12-19(25(32)26-20(17)13-18)22-14-21(16-6-4-15(2)5-7-16)27-28(22)23(29)10-11-24(30)31/h4-9,12-13,22H,3,10-11,14H2,1-2H3,(H,26,32)(H,30,31)/t22-/m1/s1
InChIKeyMDPXNKRQHRVXJG-JOCHJYFZSA-N
XLogP3.78
TPSA112.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(3R)-3-(7-ethoxy-2-oxo-1H-quinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3R)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 7392414
4-[(3R)-5-(4-bromophenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1115269
4-[(3R)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 96533978
4-[(3R)-3-(2-chloro-8-ethoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 99796174
4-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 874250
4-[5-(4-ethoxyphenyl)-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 42650303
5-[(3S)-3-(2-chloro-7-methylquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 92848135
4-[(3S)-3-(7-chloro-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-8-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 41039925
1-[(3S)-3-(2-chloro-7-ethoxyquinolin-3-yl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 96533971
4-[3-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 2885924
4-[(3S)-5-(3-bromophenyl)-3-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97072574
5-[3-(2-chloro-6-methoxyquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 3568913

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(7-ethoxy-2-oxo-1H-quinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3R)-3-(7-ethoxy-2-oxo-1H-quinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 42064855) is 4-[(3R)-3-(7-ethoxy-2-oxo-1H-quinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3R)-3-(7-ethoxy-2-oxo-1H-quinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3R)-3-(7-ethoxy-2-oxo-1H-quinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is CCOc1ccc2cc([C@H]3CC(c4ccc(C)cc4)=NN3C(=O)CCC(=O)O)c(=O)[nH]c2c1.
What is the InChIKey of 4-[(3R)-3-(7-ethoxy-2-oxo-1H-quinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is MDPXNKRQHRVXJG-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-3-33-18-9-8-17-12-19(25(32)26-20(17)13-18)22-14-21(16-6-4-15(2)5-7-16)27-28(22)23(29)10-11-24(30)31/h4-9,12-13,22H,3,10-11,14H2,1-2H3,(H,26,32)(H,30,31)/t22-/m1/s1.
What are the key properties of 4-[(3R)-3-(7-ethoxy-2-oxo-1H-quinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3R)-3-(7-ethoxy-2-oxo-1H-quinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 447.49 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(7-ethoxy-2-oxo-1H-quinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 42064855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).