3-methyl-1-pyrazol-1-ylbutan-2-one

C8H12N2O — CID 59531413

IUPAC3-methyl-1-pyrazol-1-ylbutan-2-one
SMILESCC(C)C(=O)Cn1cccn1
InChIInChI=1S/C8H12N2O/c1-7(2)8(11)6-10-5-3-4-9-10/h3-5,7H,6H2,1-2H3
InChIKeyDRVFJQHOFFMVEU-UHFFFAOYSA-N
MW152.20 g/mol
LogP1.11
Rot. Bonds3

About 3-methyl-1-pyrazol-1-ylbutan-2-one

3-methyl-1-pyrazol-1-ylbutan-2-one (PubChem CID 59531413) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 3-methyl-1-pyrazol-1-ylbutan-2-one.

Molecular Properties

Compound Name3-methyl-1-pyrazol-1-ylbutan-2-one
PubChem CID59531413
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name3-methyl-1-pyrazol-1-ylbutan-2-one
SMILESCC(C)C(=O)Cn1cccn1
InChIInChI=1S/C8H12N2O/c1-7(2)8(11)6-10-5-3-4-9-10/h3-5,7H,6H2,1-2H3
InChIKeyDRVFJQHOFFMVEU-UHFFFAOYSA-N
XLogP1.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;1-pyrazol-1-ylpropan-2-one
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N-phenyl-N-propan-2-yl-2-pyrazol-1-ylacetamide
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3-methyl-4-pyrazol-1-ylbut-2-enoic acid
CID 77005716
amino 2-pyrazol-1-ylacetate
CID 175809673
N-(cyanomethyl)-N-propan-2-yl-2-pyrazol-1-ylacetamide
CID 103758646
N-(1-hydroxy-4-methylpentan-3-yl)-2-pyrazol-1-ylacetamide
CID 103782364
methyl (2R)-2-methyl-3-pyrazol-1-ylpropanoate
CID 42574632
N-ethoxy-2-pyrazol-1-ylacetamide
CID 60700858
2,2-dimethyl-3-[(2-pyrazol-1-ylacetyl)amino]propanoic acid
CID 81367964
2-methyl-2-[(2-pyrazol-1-ylacetyl)amino]butanoic acid
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ethyl 2-bromo-3-pyrazol-1-ylpropanoate
CID 134975467

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-pyrazol-1-ylbutan-2-one?
The IUPAC name of 3-methyl-1-pyrazol-1-ylbutan-2-one (CID 59531413) is 3-methyl-1-pyrazol-1-ylbutan-2-one.
What is the SMILES notation for 3-methyl-1-pyrazol-1-ylbutan-2-one?
The canonical SMILES for 3-methyl-1-pyrazol-1-ylbutan-2-one is CC(C)C(=O)Cn1cccn1.
What is the InChIKey of 3-methyl-1-pyrazol-1-ylbutan-2-one?
The InChIKey is DRVFJQHOFFMVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-7(2)8(11)6-10-5-3-4-9-10/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-methyl-1-pyrazol-1-ylbutan-2-one?
3-methyl-1-pyrazol-1-ylbutan-2-one has a molecular weight of 152.20 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-pyrazol-1-ylbutan-2-one is sourced from PubChem (CID 59531413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).