(E)-N-(3-pyrazol-1-ylphenyl)but-2-enamide

C13H13N3O — CID 110470249

IUPAC(E)-N-(3-pyrazol-1-ylphenyl)but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(-n2cccn2)c1
InChIInChI=1S/C13H13N3O/c1-2-5-13(17)15-11-6-3-7-12(10-11)16-9-4-8-14-16/h2-10H,1H3,(H,15,17)/b5-2+
InChIKeyBKCDIKXICMZVOO-GORDUTHDSA-N
MW227.27 g/mol
LogP2.39
Rot. Bonds3

About (E)-N-(3-pyrazol-1-ylphenyl)but-2-enamide

(E)-N-(3-pyrazol-1-ylphenyl)but-2-enamide (PubChem CID 110470249) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is (E)-N-(3-pyrazol-1-ylphenyl)but-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-pyrazol-1-ylphenyl)but-2-enamide
PubChem CID110470249
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name(E)-N-(3-pyrazol-1-ylphenyl)but-2-enamide
SMILESC/C=C/C(=O)Nc1cccc(-n2cccn2)c1
InChIInChI=1S/C13H13N3O/c1-2-5-13(17)15-11-6-3-7-12(10-11)16-9-4-8-14-16/h2-10H,1H3,(H,15,17)/b5-2+
InChIKeyBKCDIKXICMZVOO-GORDUTHDSA-N
XLogP2.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-pyrazol-1-ylphenyl)but-2-enamide?
The IUPAC name of (E)-N-(3-pyrazol-1-ylphenyl)but-2-enamide (CID 110470249) is (E)-N-(3-pyrazol-1-ylphenyl)but-2-enamide.
What is the SMILES notation for (E)-N-(3-pyrazol-1-ylphenyl)but-2-enamide?
The canonical SMILES for (E)-N-(3-pyrazol-1-ylphenyl)but-2-enamide is C/C=C/C(=O)Nc1cccc(-n2cccn2)c1.
What is the InChIKey of (E)-N-(3-pyrazol-1-ylphenyl)but-2-enamide?
The InChIKey is BKCDIKXICMZVOO-GORDUTHDSA-N. The full InChI is InChI=1S/C13H13N3O/c1-2-5-13(17)15-11-6-3-7-12(10-11)16-9-4-8-14-16/h2-10H,1H3,(H,15,17)/b5-2+.
What are the key properties of (E)-N-(3-pyrazol-1-ylphenyl)but-2-enamide?
(E)-N-(3-pyrazol-1-ylphenyl)but-2-enamide has a molecular weight of 227.27 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-pyrazol-1-ylphenyl)but-2-enamide is sourced from PubChem (CID 110470249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).