(E)-2-(5-ethenyl-1H-pyrazol-4-yl)but-2-enamide

C9H11N3O — CID 144862919

IUPAC(E)-2-(5-ethenyl-1H-pyrazol-4-yl)but-2-enamide
SMILESC=Cc1[nH]ncc1/C(=C\C)C(N)=O
InChIInChI=1S/C9H11N3O/c1-3-6(9(10)13)7-5-11-12-8(7)4-2/h3-5H,2H2,1H3,(H2,10,13)(H,11,12)/b6-3+
InChIKeyHLLQBVFBFHPLJR-ZZXKWVIFSA-N
MW177.21 g/mol
LogP0.94
Rot. Bonds3

About (E)-2-(5-ethenyl-1H-pyrazol-4-yl)but-2-enamide

(E)-2-(5-ethenyl-1H-pyrazol-4-yl)but-2-enamide (PubChem CID 144862919) has the molecular formula C9H11N3O and a molecular weight of 177.21 g/mol. Its IUPAC name is (E)-2-(5-ethenyl-1H-pyrazol-4-yl)but-2-enamide.

Molecular Properties

Compound Name(E)-2-(5-ethenyl-1H-pyrazol-4-yl)but-2-enamide
PubChem CID144862919
Molecular FormulaC9H11N3O
Molecular Weight177.21 g/mol
Exact Mass177.09
IUPAC Name(E)-2-(5-ethenyl-1H-pyrazol-4-yl)but-2-enamide
SMILESC=Cc1[nH]ncc1/C(=C\C)C(N)=O
InChIInChI=1S/C9H11N3O/c1-3-6(9(10)13)7-5-11-12-8(7)4-2/h3-5H,2H2,1H3,(H2,10,13)(H,11,12)/b6-3+
InChIKeyHLLQBVFBFHPLJR-ZZXKWVIFSA-N
XLogP0.94
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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)-2-(5-ethenyl-1H-pyrazol-4-yl)but-2-enamide?
The IUPAC name of (E)-2-(5-ethenyl-1H-pyrazol-4-yl)but-2-enamide (CID 144862919) is (E)-2-(5-ethenyl-1H-pyrazol-4-yl)but-2-enamide.
What is the SMILES notation for (E)-2-(5-ethenyl-1H-pyrazol-4-yl)but-2-enamide?
The canonical SMILES for (E)-2-(5-ethenyl-1H-pyrazol-4-yl)but-2-enamide is C=Cc1[nH]ncc1/C(=C\C)C(N)=O.
What is the InChIKey of (E)-2-(5-ethenyl-1H-pyrazol-4-yl)but-2-enamide?
The InChIKey is HLLQBVFBFHPLJR-ZZXKWVIFSA-N. The full InChI is InChI=1S/C9H11N3O/c1-3-6(9(10)13)7-5-11-12-8(7)4-2/h3-5H,2H2,1H3,(H2,10,13)(H,11,12)/b6-3+.
What are the key properties of (E)-2-(5-ethenyl-1H-pyrazol-4-yl)but-2-enamide?
(E)-2-(5-ethenyl-1H-pyrazol-4-yl)but-2-enamide has a molecular weight of 177.21 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-ethenyl-1H-pyrazol-4-yl)but-2-enamide is sourced from PubChem (CID 144862919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).