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

C23H20BrN3O4 — CID 1115269

IUPAC4-[(3R)-5-(4-bromophenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1ccc2cc([C@H]3CC(c4ccc(Br)cc4)=NN3C(=O)CCC(=O)O)c(=O)[nH]c2c1
InChIInChI=1S/C23H20BrN3O4/c1-13-2-3-15-11-17(23(31)25-18(15)10-13)20-12-19(14-4-6-16(24)7-5-14)26-27(20)21(28)8-9-22(29)30/h2-7,10-11,20H,8-9,12H2,1H3,(H,25,31)(H,29,30)/t20-/m1/s1
InChIKeyJOQJLDAVCKGUKC-HXUWFJFHSA-N
MW482.33 g/mol
LogP4.14
Rot. Bonds5

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

4-[(3R)-5-(4-bromophenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 1115269) has the molecular formula C23H20BrN3O4 and a molecular weight of 482.33 g/mol. Its IUPAC name is 4-[(3R)-5-(4-bromophenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3R)-5-(4-bromophenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID1115269
Molecular FormulaC23H20BrN3O4
Molecular Weight482.33 g/mol
Exact Mass481.06
IUPAC Name4-[(3R)-5-(4-bromophenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1ccc2cc([C@H]3CC(c4ccc(Br)cc4)=NN3C(=O)CCC(=O)O)c(=O)[nH]c2c1
InChIInChI=1S/C23H20BrN3O4/c1-13-2-3-15-11-17(23(31)25-18(15)10-13)20-12-19(14-4-6-16(24)7-5-14)26-27(20)21(28)8-9-22(29)30/h2-7,10-11,20H,8-9,12H2,1H3,(H,25,31)(H,29,30)/t20-/m1/s1
InChIKeyJOQJLDAVCKGUKC-HXUWFJFHSA-N
XLogP4.14
TPSA102.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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)-3-(7-ethoxy-2-oxo-1H-quinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 42064855
4-[(3S)-5-(3-bromophenyl)-3-(8-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 97072574
4-[(3S)-5-(4-bromophenyl)-3-(2-chloro-8-methylquinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 92650579
4-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 874250
4-[(3S)-5-(4-bromophenyl)-3-(2,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1039125
4-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 1039093
3-[3-(4-bromophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-7-methyl-1H-quinolin-2-one
CID 3095071
5-[(3S)-3-(2-chloro-7-methylquinolin-3-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-5-oxopentanoic acid
CID 92848135
4-[3-(4-bromophenyl)-5-(4-hydroxyphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 3129487
4-[(3S)-3-(2-methylphenyl)-5-[4-(4-methylphenyl)-2-oxo-1H-quinolin-3-yl]-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid
CID 136695098
4-[(3R)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoate
CID 6982601

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-5-(4-bromophenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3R)-5-(4-bromophenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 1115269) is 4-[(3R)-5-(4-bromophenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3R)-5-(4-bromophenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3R)-5-(4-bromophenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is Cc1ccc2cc([C@H]3CC(c4ccc(Br)cc4)=NN3C(=O)CCC(=O)O)c(=O)[nH]c2c1.
What is the InChIKey of 4-[(3R)-5-(4-bromophenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is JOQJLDAVCKGUKC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H20BrN3O4/c1-13-2-3-15-11-17(23(31)25-18(15)10-13)20-12-19(14-4-6-16(24)7-5-14)26-27(20)21(28)8-9-22(29)30/h2-7,10-11,20H,8-9,12H2,1H3,(H,25,31)(H,29,30)/t20-/m1/s1.
What are the key properties of 4-[(3R)-5-(4-bromophenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3R)-5-(4-bromophenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 482.33 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-5-(4-bromophenyl)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-3,4-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 1115269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).