2-(1-phenylpyrazol-4-yl)but-2-enoic acid

C13H12N2O2 — CID 54092453

IUPAC2-(1-phenylpyrazol-4-yl)but-2-enoic acid
SMILESCC=C(C(=O)O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H12N2O2/c1-2-12(13(16)17)10-8-14-15(9-10)11-6-4-3-5-7-11/h2-9H,1H3,(H,16,17)
InChIKeyMUUORGNKWLRYBJ-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.36
Rot. Bonds3

About 2-(1-phenylpyrazol-4-yl)but-2-enoic acid

2-(1-phenylpyrazol-4-yl)but-2-enoic acid (PubChem CID 54092453) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 2-(1-phenylpyrazol-4-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-(1-phenylpyrazol-4-yl)but-2-enoic acid
PubChem CID54092453
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name2-(1-phenylpyrazol-4-yl)but-2-enoic acid
SMILESCC=C(C(=O)O)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C13H12N2O2/c1-2-12(13(16)17)10-8-14-15(9-10)11-6-4-3-5-7-11/h2-9H,1H3,(H,16,17)
InChIKeyMUUORGNKWLRYBJ-UHFFFAOYSA-N
XLogP2.36
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-fluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid
CID 81470345
1-phenylpyrazole-4-carbonyl iodide
CID 130257311
N,N-dimethyl-1-phenylpyrazole-4-carboxamide
CID 22103774
2,2-dimethyl-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 14590777
1-(1-phenylpyrazol-4-yl)butan-1-one
CID 43161927
2-bromo-1-(1-phenylpyrazol-4-yl)propan-1-one
CID 43144160
4-oxo-4-(1-phenylpyrazol-4-yl)butanoic acid
CID 43322472
1-phenyl-N-(1-phenylpyrazol-4-yl)pyrazole-4-carboxamide
CID 171981866
1-(1-phenylpyrazol-4-yl)heptan-1-one
CID 114752131
(3-methylphenyl)-(1-phenylpyrazol-4-yl)methanone
CID 43340191
(E)-4,4,4-trifluoro-3-(1-phenylpyrazol-4-yl)but-2-enoic acid
CID 82534659
2-oxopropyl 1-phenylpyrazole-4-carboxylate
CID 55425880

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylpyrazol-4-yl)but-2-enoic acid?
The IUPAC name of 2-(1-phenylpyrazol-4-yl)but-2-enoic acid (CID 54092453) is 2-(1-phenylpyrazol-4-yl)but-2-enoic acid.
What is the SMILES notation for 2-(1-phenylpyrazol-4-yl)but-2-enoic acid?
The canonical SMILES for 2-(1-phenylpyrazol-4-yl)but-2-enoic acid is CC=C(C(=O)O)c1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-(1-phenylpyrazol-4-yl)but-2-enoic acid?
The InChIKey is MUUORGNKWLRYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-2-12(13(16)17)10-8-14-15(9-10)11-6-4-3-5-7-11/h2-9H,1H3,(H,16,17).
What are the key properties of 2-(1-phenylpyrazol-4-yl)but-2-enoic acid?
2-(1-phenylpyrazol-4-yl)but-2-enoic acid has a molecular weight of 228.25 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylpyrazol-4-yl)but-2-enoic acid is sourced from PubChem (CID 54092453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).