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

C23H21N3O4 — CID 2350165

IUPAC4-[(3R)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1ccc2cc([C@H]3C=C(c4ccccc4)NN3C(=O)CCC(=O)O)c(=O)[nH]c2c1
InChIInChI=1S/C23H21N3O4/c1-14-7-8-16-12-17(23(30)24-18(16)11-14)20-13-19(15-5-3-2-4-6-15)25-26(20)21(27)9-10-22(28)29/h2-8,11-13,20,25H,9-10H2,1H3,(H,24,30)(H,28,29)/t20-/m1/s1
InChIKeyGLRZYSHTOHJDTR-HXUWFJFHSA-N
MW403.44 g/mol
LogP3.13
Rot. Bonds5

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

4-[(3R)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobutanoic acid (PubChem CID 2350165) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 4-[(3R)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3R)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobutanoic acid
PubChem CID2350165
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name4-[(3R)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobutanoic acid
SMILESCc1ccc2cc([C@H]3C=C(c4ccccc4)NN3C(=O)CCC(=O)O)c(=O)[nH]c2c1
InChIInChI=1S/C23H21N3O4/c1-14-7-8-16-12-17(23(30)24-18(16)11-14)20-13-19(15-5-3-2-4-6-15)25-26(20)21(27)9-10-22(28)29/h2-8,11-13,20,25H,9-10H2,1H3,(H,24,30)(H,28,29)/t20-/m1/s1
InChIKeyGLRZYSHTOHJDTR-HXUWFJFHSA-N
XLogP3.13
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[(3R)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobutanoic acid (CID 2350165) is 4-[(3R)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3R)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3R)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobutanoic acid is Cc1ccc2cc([C@H]3C=C(c4ccccc4)NN3C(=O)CCC(=O)O)c(=O)[nH]c2c1.
What is the InChIKey of 4-[(3R)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobutanoic acid?
The InChIKey is GLRZYSHTOHJDTR-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-14-7-8-16-12-17(23(30)24-18(16)11-14)20-13-19(15-5-3-2-4-6-15)25-26(20)21(27)9-10-22(28)29/h2-8,11-13,20,25H,9-10H2,1H3,(H,24,30)(H,28,29)/t20-/m1/s1.
What are the key properties of 4-[(3R)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobutanoic acid?
4-[(3R)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobutanoic acid has a molecular weight of 403.44 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(7-methyl-2-oxo-1H-quinolin-3-yl)-5-phenyl-1,3-dihydropyrazol-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 2350165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).