(E)-4-(4-pyrazol-1-ylphenyl)but-3-enoic acid

C13H12N2O2 — CID 15045267

IUPAC(E)-4-(4-pyrazol-1-ylphenyl)but-3-enoic acid
SMILESO=C(O)C/C=C/c1ccc(-n2cccn2)cc1
InChIInChI=1S/C13H12N2O2/c16-13(17)4-1-3-11-5-7-12(8-6-11)15-10-2-9-14-15/h1-3,5-10H,4H2,(H,16,17)/b3-1+
InChIKeyPWBPSGRXBVYJEC-HNQUOIGGSA-N
MW228.25 g/mol
LogP2.36
Rot. Bonds4

About (E)-4-(4-pyrazol-1-ylphenyl)but-3-enoic acid

(E)-4-(4-pyrazol-1-ylphenyl)but-3-enoic acid (PubChem CID 15045267) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is (E)-4-(4-pyrazol-1-ylphenyl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-pyrazol-1-ylphenyl)but-3-enoic acid
PubChem CID15045267
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name(E)-4-(4-pyrazol-1-ylphenyl)but-3-enoic acid
SMILESO=C(O)C/C=C/c1ccc(-n2cccn2)cc1
InChIInChI=1S/C13H12N2O2/c16-13(17)4-1-3-11-5-7-12(8-6-11)15-10-2-9-14-15/h1-3,5-10H,4H2,(H,16,17)/b3-1+
InChIKeyPWBPSGRXBVYJEC-HNQUOIGGSA-N
XLogP2.36
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-pyrazol-1-ylphenyl)but-3-enoic acid?
The IUPAC name of (E)-4-(4-pyrazol-1-ylphenyl)but-3-enoic acid (CID 15045267) is (E)-4-(4-pyrazol-1-ylphenyl)but-3-enoic acid.
What is the SMILES notation for (E)-4-(4-pyrazol-1-ylphenyl)but-3-enoic acid?
The canonical SMILES for (E)-4-(4-pyrazol-1-ylphenyl)but-3-enoic acid is O=C(O)C/C=C/c1ccc(-n2cccn2)cc1.
What is the InChIKey of (E)-4-(4-pyrazol-1-ylphenyl)but-3-enoic acid?
The InChIKey is PWBPSGRXBVYJEC-HNQUOIGGSA-N. The full InChI is InChI=1S/C13H12N2O2/c16-13(17)4-1-3-11-5-7-12(8-6-11)15-10-2-9-14-15/h1-3,5-10H,4H2,(H,16,17)/b3-1+.
What are the key properties of (E)-4-(4-pyrazol-1-ylphenyl)but-3-enoic acid?
(E)-4-(4-pyrazol-1-ylphenyl)but-3-enoic acid has a molecular weight of 228.25 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-pyrazol-1-ylphenyl)but-3-enoic acid is sourced from PubChem (CID 15045267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).