3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one

C9H14N2O — CID 59669118

IUPAC3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one
SMILESCc1cc(CC(=O)C(C)C)n[nH]1
InChIInChI=1S/C9H14N2O/c1-6(2)9(12)5-8-4-7(3)10-11-8/h4,6H,5H2,1-3H3,(H,10,11)
InChIKeyVSMYQJDMOCGYLX-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.49
Rot. Bonds3

About 3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one

3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one (PubChem CID 59669118) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one
PubChem CID59669118
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one
SMILESCc1cc(CC(=O)C(C)C)n[nH]1
InChIInChI=1S/C9H14N2O/c1-6(2)9(12)5-8-4-7(3)10-11-8/h4,6H,5H2,1-3H3,(H,10,11)
InChIKeyVSMYQJDMOCGYLX-UHFFFAOYSA-N
XLogP1.49
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one?
The IUPAC name of 3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one (CID 59669118) is 3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one.
What is the SMILES notation for 3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one?
The canonical SMILES for 3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one is Cc1cc(CC(=O)C(C)C)n[nH]1.
What is the InChIKey of 3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one?
The InChIKey is VSMYQJDMOCGYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-6(2)9(12)5-8-4-7(3)10-11-8/h4,6H,5H2,1-3H3,(H,10,11).
What are the key properties of 3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one?
3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(5-methyl-1H-pyrazol-3-yl)butan-2-one is sourced from PubChem (CID 59669118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).