4-pyrazol-1-ylbutan-2-one

C7H10N2O — CID 914789

IUPAC4-pyrazol-1-ylbutan-2-one
SMILESCC(=O)CCn1cccn1
InChIInChI=1S/C7H10N2O/c1-7(10)3-6-9-5-2-4-8-9/h2,4-5H,3,6H2,1H3
InChIKeyYGSSCNXKGBWTBR-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.86
Rot. Bonds3

About 4-pyrazol-1-ylbutan-2-one

4-pyrazol-1-ylbutan-2-one (PubChem CID 914789) has the molecular formula C7H10N2O and a molecular weight of 138.17 g/mol. Its IUPAC name is 4-pyrazol-1-ylbutan-2-one.

Molecular Properties

Compound Name4-pyrazol-1-ylbutan-2-one
PubChem CID914789
Molecular FormulaC7H10N2O
Molecular Weight138.17 g/mol
Exact Mass138.08
IUPAC Name4-pyrazol-1-ylbutan-2-one
SMILESCC(=O)CCn1cccn1
InChIInChI=1S/C7H10N2O/c1-7(10)3-6-9-5-2-4-8-9/h2,4-5H,3,6H2,1H3
InChIKeyYGSSCNXKGBWTBR-UHFFFAOYSA-N
XLogP0.86
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-pyrazol-1-ylbutan-2-one?
The IUPAC name of 4-pyrazol-1-ylbutan-2-one (CID 914789) is 4-pyrazol-1-ylbutan-2-one.
What is the SMILES notation for 4-pyrazol-1-ylbutan-2-one?
The canonical SMILES for 4-pyrazol-1-ylbutan-2-one is CC(=O)CCn1cccn1.
What is the InChIKey of 4-pyrazol-1-ylbutan-2-one?
The InChIKey is YGSSCNXKGBWTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O/c1-7(10)3-6-9-5-2-4-8-9/h2,4-5H,3,6H2,1H3.
What are the key properties of 4-pyrazol-1-ylbutan-2-one?
4-pyrazol-1-ylbutan-2-one has a molecular weight of 138.17 g/mol, XLogP of 0.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrazol-1-ylbutan-2-one is sourced from PubChem (CID 914789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).