1-(1,3-dimethylpyrazol-4-yl)-3-methylbut-2-en-1-one

C10H14N2O — CID 102802822

IUPAC1-(1,3-dimethylpyrazol-4-yl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cn(C)nc1C
InChIInChI=1S/C10H14N2O/c1-7(2)5-10(13)9-6-12(4)11-8(9)3/h5-6H,1-4H3
InChIKeyAVHGJZYCPXBOES-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.88
Rot. Bonds2

About 1-(1,3-dimethylpyrazol-4-yl)-3-methylbut-2-en-1-one

1-(1,3-dimethylpyrazol-4-yl)-3-methylbut-2-en-1-one (PubChem CID 102802822) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-3-methylbut-2-en-1-one
PubChem CID102802822
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cn(C)nc1C
InChIInChI=1S/C10H14N2O/c1-7(2)5-10(13)9-6-12(4)11-8(9)3/h5-6H,1-4H3
InChIKeyAVHGJZYCPXBOES-UHFFFAOYSA-N
XLogP1.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethylpyrazole-4-carboxylic acid;ethane
CID 142969611
methyl 1,3-dimethylpyrazole-4-carboxylate
CID 12654287
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CID 19588271
(2E,4E)-1-(1,3-dimethylpyrazol-4-yl)-5-(furan-2-yl)-4-methylpenta-2,4-dien-1-one
CID 19556586
1,3-dimethyl-4-(2-methylnona-2,4-dien-5-yl)pyrazole
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1-(1,3-dimethylpyrazol-4-yl)-2,2-difluoropropan-1-one
CID 130634206
4-(1,3-dimethylpyrazol-4-yl)-4-oxobutanoic acid
CID 83091303
(2R)-2-[(1,3-dimethylpyrazole-4-carbonyl)amino]propanoic acid
CID 103791188
(3,5-dimethylphenyl)-(1,3-dimethylpyrazol-4-yl)methanone
CID 102802657
N-tert-butyl-1,3-dimethylpyrazole-4-carboxamide
CID 42352825
1-(1,3-dimethylpyrazol-4-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 3112954
4-(1,3-dimethylpyrazol-4-yl)pent-3-en-1-amine
CID 77059197

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-3-methylbut-2-en-1-one (CID 102802822) is 1-(1,3-dimethylpyrazol-4-yl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-3-methylbut-2-en-1-one is CC(C)=CC(=O)c1cn(C)nc1C.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-3-methylbut-2-en-1-one?
The InChIKey is AVHGJZYCPXBOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-7(2)5-10(13)9-6-12(4)11-8(9)3/h5-6H,1-4H3.
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-3-methylbut-2-en-1-one?
1-(1,3-dimethylpyrazol-4-yl)-3-methylbut-2-en-1-one has a molecular weight of 178.23 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 102802822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).