4-(3,5-dimethylpyrazol-1-yl)butan-2-one

C9H14N2O — CID 14400301

IUPAC4-(3,5-dimethylpyrazol-1-yl)butan-2-one
SMILESCC(=O)CCn1nc(C)cc1C
InChIInChI=1S/C9H14N2O/c1-7-6-8(2)11(10-7)5-4-9(3)12/h6H,4-5H2,1-3H3
InChIKeyRVNRHSCABWUCPB-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.48
Rot. Bonds3

About 4-(3,5-dimethylpyrazol-1-yl)butan-2-one

4-(3,5-dimethylpyrazol-1-yl)butan-2-one (PubChem CID 14400301) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)butan-2-one.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)butan-2-one
PubChem CID14400301
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)butan-2-one
SMILESCC(=O)CCn1nc(C)cc1C
InChIInChI=1S/C9H14N2O/c1-7-6-8(2)11(10-7)5-4-9(3)12/h6H,4-5H2,1-3H3
InChIKeyRVNRHSCABWUCPB-UHFFFAOYSA-N
XLogP1.48
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)butan-2-one?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)butan-2-one (CID 14400301) is 4-(3,5-dimethylpyrazol-1-yl)butan-2-one.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)butan-2-one?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)butan-2-one is CC(=O)CCn1nc(C)cc1C.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)butan-2-one?
The InChIKey is RVNRHSCABWUCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-7-6-8(2)11(10-7)5-4-9(3)12/h6H,4-5H2,1-3H3.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)butan-2-one?
4-(3,5-dimethylpyrazol-1-yl)butan-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)butan-2-one is sourced from PubChem (CID 14400301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).