4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid

C13H12N2O3 — CID 43322472

IUPAC4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid
SMILESO=C(O)CCC(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H12N2O3/c16-12(6-7-13(17)18)10-8-14-15(9-10)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,17,18)
InChIKeyWEAUKWUTCDEDNI-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.92
Rot. Bonds5

About 4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid

4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid (PubChem CID 43322472) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid.

Molecular Properties

Compound Name4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid
PubChem CID43322472
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid
SMILESO=C(O)CCC(=O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H12N2O3/c16-12(6-7-13(17)18)10-8-14-15(9-10)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,17,18)
InChIKeyWEAUKWUTCDEDNI-UHFFFAOYSA-N
XLogP1.92
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-phenylpyrazol-4-yl)butan-1-one
CID 43161927
3-cyclopropyl-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 105107919
1-(1-phenylpyrazol-4-yl)heptan-1-one
CID 114752131
1-phenylpyrazole-4-carbonyl iodide
CID 130257311
2-(4-iodophenyl)-1-(1-phenylpyrazol-4-yl)ethanone
CID 105103146
1-(1-phenylpyrazol-4-yl)-2-pyridin-3-ylethanone
CID 105127838
4-[methyl-(1-phenylpyrazole-4-carbonyl)amino]butanoic acid
CID 43090429
3-bromo-4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid
CID 79786650
2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 14590777
N,N-dimethyl-1-phenylpyrazole-4-carboxamide
CID 22103774
2,2,3,3-tetrafluoro-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 114032783
2-cyclohexyl-1-(1-phenylpyrazol-4-yl)ethanone
CID 43340159

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid?
The IUPAC name of 4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid (CID 43322472) is 4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid.
What is the SMILES notation for 4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid?
The canonical SMILES for 4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid is O=C(O)CCC(=O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid?
The InChIKey is WEAUKWUTCDEDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c16-12(6-7-13(17)18)10-8-14-15(9-10)11-4-2-1-3-5-11/h1-5,8-9H,6-7H2,(H,17,18).
What are the key properties of 4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid?
4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid has a molecular weight of 244.25 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid is sourced from PubChem (CID 43322472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).