4-oxo-4-(5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl)butanoic acid

C21H18N4O3 — CID 2952171

IUPAC4-oxo-4-(5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl)butanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2ccccc2)CC1c1ccc2nccnc2c1
InChIInChI=1S/C21H18N4O3/c26-20(8-9-21(27)28)25-19(13-17(24-25)14-4-2-1-3-5-14)15-6-7-16-18(12-15)23-11-10-22-16/h1-7,10-12,19H,8-9,13H2,(H,27,28)
InChIKeyJVJRLHNCSKYQBW-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.17
Rot. Bonds5

About 4-oxo-4-(5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl)butanoic acid

4-oxo-4-(5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl)butanoic acid (PubChem CID 2952171) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is 4-oxo-4-(5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl)butanoic acid
PubChem CID2952171
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name4-oxo-4-(5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl)butanoic acid
SMILESO=C(O)CCC(=O)N1N=C(c2ccccc2)CC1c1ccc2nccnc2c1
InChIInChI=1S/C21H18N4O3/c26-20(8-9-21(27)28)25-19(13-17(24-25)14-4-2-1-3-5-14)15-6-7-16-18(12-15)23-11-10-22-16/h1-7,10-12,19H,8-9,13H2,(H,27,28)
InChIKeyJVJRLHNCSKYQBW-UHFFFAOYSA-N
XLogP3.17
TPSA95.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl)butanoic acid?
The IUPAC name of 4-oxo-4-(5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl)butanoic acid (CID 2952171) is 4-oxo-4-(5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl)butanoic acid.
What is the SMILES notation for 4-oxo-4-(5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl)butanoic acid?
The canonical SMILES for 4-oxo-4-(5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl)butanoic acid is O=C(O)CCC(=O)N1N=C(c2ccccc2)CC1c1ccc2nccnc2c1.
What is the InChIKey of 4-oxo-4-(5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl)butanoic acid?
The InChIKey is JVJRLHNCSKYQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c26-20(8-9-21(27)28)25-19(13-17(24-25)14-4-2-1-3-5-14)15-6-7-16-18(12-15)23-11-10-22-16/h1-7,10-12,19H,8-9,13H2,(H,27,28).
What are the key properties of 4-oxo-4-(5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl)butanoic acid?
4-oxo-4-(5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl)butanoic acid has a molecular weight of 374.40 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(5-phenyl-3-quinoxalin-6-yl-3,4-dihydropyrazol-2-yl)butanoic acid is sourced from PubChem (CID 2952171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).