2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid

C12H10N2O3 — CID 16787671

IUPAC2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid
SMILESO=C(O)C(=O)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C12H10N2O3/c15-11(12(16)17)6-9-7-13-14(8-9)10-4-2-1-3-5-10/h1-5,7-8H,6H2,(H,16,17)
InChIKeyDRPATNHCBBZMLW-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.07
Rot. Bonds4

About 2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid

2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid (PubChem CID 16787671) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid
PubChem CID16787671
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid
SMILESO=C(O)C(=O)Cc1cnn(-c2ccccc2)c1
InChIInChI=1S/C12H10N2O3/c15-11(12(16)17)6-9-7-13-14(8-9)10-4-2-1-3-5-10/h1-5,7-8H,6H2,(H,16,17)
InChIKeyDRPATNHCBBZMLW-UHFFFAOYSA-N
XLogP1.07
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-acetyl-2-(1-phenylpyrazol-4-yl)acetohydrazide
CID 30905613
N-tert-butyl-2-(1-phenylpyrazol-4-yl)acetamide
CID 47141475
2-(1-phenylpyrazol-4-yl)-N-propylacetamide
CID 18146665
2-(1-phenylpyrazol-4-yl)-N-pyridin-4-ylacetamide
CID 18152814
2-(1-phenylpyrazol-4-yl)-1-piperazin-1-ylethanone
CID 119400257
methyl 2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]acetate
CID 47141661
N-(1-benzylpyrazol-3-yl)-2-(1-phenylpyrazol-4-yl)acetamide
CID 47048680
2-(1-phenylpyrazol-4-yl)ethanimidamide
CID 83880704
2-phenyl-2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]acetamide
CID 51336196
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 51336206
1-(4-benzylpiperazin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 16620987
2-[2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]ethylsulfanyl]acetic acid
CID 119242498

Frequently Asked Questions

What is the IUPAC name of 2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid?
The IUPAC name of 2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid (CID 16787671) is 2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for 2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid?
The canonical SMILES for 2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid is O=C(O)C(=O)Cc1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid?
The InChIKey is DRPATNHCBBZMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c15-11(12(16)17)6-9-7-13-14(8-9)10-4-2-1-3-5-10/h1-5,7-8H,6H2,(H,16,17).
What are the key properties of 2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid?
2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid has a molecular weight of 230.22 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-3-(1-phenylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 16787671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).