3-methyl-N-(1-methylpyrazol-4-yl)but-2-enamide

C9H13N3O — CID 130157202

IUPAC3-methyl-N-(1-methylpyrazol-4-yl)but-2-enamide
SMILESCC(C)=CC(=O)Nc1cnn(C)c1
InChIInChI=1S/C9H13N3O/c1-7(2)4-9(13)11-8-5-10-12(3)6-8/h4-6H,1-3H3,(H,11,13)
InChIKeyQMNRPNZHEUSKQO-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.32
Rot. Bonds2

About 3-methyl-N-(1-methylpyrazol-4-yl)but-2-enamide

3-methyl-N-(1-methylpyrazol-4-yl)but-2-enamide (PubChem CID 130157202) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-methyl-N-(1-methylpyrazol-4-yl)but-2-enamide.

Molecular Properties

Compound Name3-methyl-N-(1-methylpyrazol-4-yl)but-2-enamide
PubChem CID130157202
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name3-methyl-N-(1-methylpyrazol-4-yl)but-2-enamide
SMILESCC(C)=CC(=O)Nc1cnn(C)c1
InChIInChI=1S/C9H13N3O/c1-7(2)4-9(13)11-8-5-10-12(3)6-8/h4-6H,1-3H3,(H,11,13)
InChIKeyQMNRPNZHEUSKQO-UHFFFAOYSA-N
XLogP1.32
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.32
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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Related Compounds

2,3-dimethyl-4-[(1-methylpyrazol-4-yl)amino]-4-oxobut-2-enoic acid
CID 76991406
ethane;2-methyl-N-(1-methylpyrazol-4-yl)propanamide
CID 178157560
N-(1-methylpyrazol-4-yl)piperidine-1-carboxamide
CID 115589113
3-amino-2,2,3-trimethyl-N-(1-methylpyrazol-4-yl)butanamide
CID 65264942
1-amino-N-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 65465915
2,3-dimethyl-4-[(1-methylpyrazol-4-yl)carbamoylamino]-4-oxobut-2-enoic acid
CID 76991902
N-(1-methylpyrazol-4-yl)-2-(prop-2-enylamino)acetamide
CID 79286309
6-[(1-methylpyrazol-4-yl)carbamoylamino]-6-oxohexanoic acid
CID 43535239
N-(1-methylpyrazol-4-yl)-4-methylsulfonylbenzamide
CID 32604546
1-cyclobutyl-3-(1-methylpyrazol-4-yl)urea
CID 115617906
1-butyl-3-(1-methylpyrazol-4-yl)urea
CID 115581879
4-fluoro-N-(1-methylpyrazol-4-yl)benzamide
CID 60749610

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(1-methylpyrazol-4-yl)but-2-enamide?
The IUPAC name of 3-methyl-N-(1-methylpyrazol-4-yl)but-2-enamide (CID 130157202) is 3-methyl-N-(1-methylpyrazol-4-yl)but-2-enamide.
What is the SMILES notation for 3-methyl-N-(1-methylpyrazol-4-yl)but-2-enamide?
The canonical SMILES for 3-methyl-N-(1-methylpyrazol-4-yl)but-2-enamide is CC(C)=CC(=O)Nc1cnn(C)c1.
What is the InChIKey of 3-methyl-N-(1-methylpyrazol-4-yl)but-2-enamide?
The InChIKey is QMNRPNZHEUSKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-7(2)4-9(13)11-8-5-10-12(3)6-8/h4-6H,1-3H3,(H,11,13).
What are the key properties of 3-methyl-N-(1-methylpyrazol-4-yl)but-2-enamide?
3-methyl-N-(1-methylpyrazol-4-yl)but-2-enamide has a molecular weight of 179.22 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(1-methylpyrazol-4-yl)but-2-enamide is sourced from PubChem (CID 130157202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).