N-(1H-pyrazol-4-ylmethyl)but-2-enamide

C8H11N3O — CID 76864423

IUPACN-(1H-pyrazol-4-ylmethyl)but-2-enamide
SMILESCC=CC(=O)NCc1cn[nH]c1
InChIInChI=1S/C8H11N3O/c1-2-3-8(12)9-4-7-5-10-11-6-7/h2-3,5-6H,4H2,1H3,(H,9,12)(H,10,11)
InChIKeyJXIQFXOPKMFFHK-UHFFFAOYSA-N
MW165.20 g/mol
LogP0.60
Rot. Bonds3

About N-(1H-pyrazol-4-ylmethyl)but-2-enamide

N-(1H-pyrazol-4-ylmethyl)but-2-enamide (PubChem CID 76864423) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is N-(1H-pyrazol-4-ylmethyl)but-2-enamide.

Molecular Properties

Compound NameN-(1H-pyrazol-4-ylmethyl)but-2-enamide
PubChem CID76864423
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC NameN-(1H-pyrazol-4-ylmethyl)but-2-enamide
SMILESCC=CC(=O)NCc1cn[nH]c1
InChIInChI=1S/C8H11N3O/c1-2-3-8(12)9-4-7-5-10-11-6-7/h2-3,5-6H,4H2,1H3,(H,9,12)(H,10,11)
InChIKeyJXIQFXOPKMFFHK-UHFFFAOYSA-N
XLogP0.60
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.60
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 N-(1H-pyrazol-4-ylmethyl)but-2-enamide?
The IUPAC name of N-(1H-pyrazol-4-ylmethyl)but-2-enamide (CID 76864423) is N-(1H-pyrazol-4-ylmethyl)but-2-enamide.
What is the SMILES notation for N-(1H-pyrazol-4-ylmethyl)but-2-enamide?
The canonical SMILES for N-(1H-pyrazol-4-ylmethyl)but-2-enamide is CC=CC(=O)NCc1cn[nH]c1.
What is the InChIKey of N-(1H-pyrazol-4-ylmethyl)but-2-enamide?
The InChIKey is JXIQFXOPKMFFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c1-2-3-8(12)9-4-7-5-10-11-6-7/h2-3,5-6H,4H2,1H3,(H,9,12)(H,10,11).
What are the key properties of N-(1H-pyrazol-4-ylmethyl)but-2-enamide?
N-(1H-pyrazol-4-ylmethyl)but-2-enamide has a molecular weight of 165.20 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrazol-4-ylmethyl)but-2-enamide is sourced from PubChem (CID 76864423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).