5-[(3R)-3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid

C29H23BrClN3O4 — CID 136799865

IUPAC5-[(3R)-3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C29H23BrClN3O4/c30-19-9-4-8-18(14-19)24-16-23(33-34(24)25(35)10-5-11-26(36)37)28-27(17-6-2-1-3-7-17)21-15-20(31)12-13-22(21)32-29(28)38/h1-4,6-9,12-15,24H,5,10-11,16H2,(H,32,38)(H,36,37)/t24-/m1/s1
InChIKeySTFWYZANGJJKIZ-XMMPIXPASA-N
MW592.88 g/mol
LogP6.54
Rot. Bonds7

About 5-[(3R)-3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid

5-[(3R)-3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (PubChem CID 136799865) has the molecular formula C29H23BrClN3O4 and a molecular weight of 592.88 g/mol. Its IUPAC name is 5-[(3R)-3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3R)-3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
PubChem CID136799865
Molecular FormulaC29H23BrClN3O4
Molecular Weight592.88 g/mol
Exact Mass591.06
IUPAC Name5-[(3R)-3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C29H23BrClN3O4/c30-19-9-4-8-18(14-19)24-16-23(33-34(24)25(35)10-5-11-26(36)37)28-27(17-6-2-1-3-7-17)21-15-20(31)12-13-22(21)32-29(28)38/h1-4,6-9,12-15,24H,5,10-11,16H2,(H,32,38)(H,36,37)/t24-/m1/s1
InChIKeySTFWYZANGJJKIZ-XMMPIXPASA-N
XLogP6.54
TPSA102.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.88
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-[(3R)-3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic 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-[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-[3-(3-bromophenyl)-5-(2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 155554669
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
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
4-[(3S)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2,4-dichlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136695761
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-[(3R)-5-(6-bromo-2-oxo-4-phenyl-1H-quinolin-3-yl)-3-(2-chlorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136695760
3-[(3R)-2-acetyl-3-(3-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 136718568
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 5-[(3R)-3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The IUPAC name of 5-[(3R)-3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid (CID 136799865) is 5-[(3R)-3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3R)-3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(3R)-3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is O=C(O)CCCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)C[C@@H]1c1cccc(Br)c1.
What is the InChIKey of 5-[(3R)-3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
The InChIKey is STFWYZANGJJKIZ-XMMPIXPASA-N. The full InChI is InChI=1S/C29H23BrClN3O4/c30-19-9-4-8-18(14-19)24-16-23(33-34(24)25(35)10-5-11-26(36)37)28-27(17-6-2-1-3-7-17)21-15-20(31)12-13-22(21)32-29(28)38/h1-4,6-9,12-15,24H,5,10-11,16H2,(H,32,38)(H,36,37)/t24-/m1/s1.
What are the key properties of 5-[(3R)-3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid?
5-[(3R)-3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid has a molecular weight of 592.88 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-(3-bromophenyl)-5-(6-chloro-2-oxo-4-phenyl-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid is sourced from PubChem (CID 136799865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).