2-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide

C8H11N3O — CID 23039107

IUPAC2-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
SMILESC=C(C)C(=O)NCc1cn[nH]c1
InChIInChI=1S/C8H11N3O/c1-6(2)8(12)9-3-7-4-10-11-5-7/h4-5H,1,3H2,2H3,(H,9,12)(H,10,11)
InChIKeyPLPXKWBCCOXZIY-UHFFFAOYSA-N
MW165.20 g/mol
LogP0.60
Rot. Bonds3

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

2-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide (PubChem CID 23039107) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 2-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
PubChem CID23039107
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name2-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide
SMILESC=C(C)C(=O)NCc1cn[nH]c1
InChIInChI=1S/C8H11N3O/c1-6(2)8(12)9-3-7-4-10-11-5-7/h4-5H,1,3H2,2H3,(H,9,12)(H,10,11)
InChIKeyPLPXKWBCCOXZIY-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 2-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide?
The IUPAC name of 2-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide (CID 23039107) is 2-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for 2-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide?
The canonical SMILES for 2-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide is C=C(C)C(=O)NCc1cn[nH]c1.
What is the InChIKey of 2-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide?
The InChIKey is PLPXKWBCCOXZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c1-6(2)8(12)9-3-7-4-10-11-5-7/h4-5H,1,3H2,2H3,(H,9,12)(H,10,11).
What are the key properties of 2-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide?
2-methyl-N-(1H-pyrazol-4-ylmethyl)prop-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 2-methyl-N-(1H-pyrazol-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 23039107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).