4-pyrazol-1-ylpentan-2-one

C8H12N2O — CID 64696906

IUPAC4-pyrazol-1-ylpentan-2-one
SMILESCC(=O)CC(C)n1cccn1
InChIInChI=1S/C8H12N2O/c1-7(6-8(2)11)10-5-3-4-9-10/h3-5,7H,6H2,1-2H3
InChIKeyHGOJBKCZRCMPMM-UHFFFAOYSA-N
MW152.20 g/mol
LogP1.42
Rot. Bonds3

About 4-pyrazol-1-ylpentan-2-one

4-pyrazol-1-ylpentan-2-one (PubChem CID 64696906) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 4-pyrazol-1-ylpentan-2-one.

Molecular Properties

Compound Name4-pyrazol-1-ylpentan-2-one
PubChem CID64696906
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name4-pyrazol-1-ylpentan-2-one
SMILESCC(=O)CC(C)n1cccn1
InChIInChI=1S/C8H12N2O/c1-7(6-8(2)11)10-5-3-4-9-10/h3-5,7H,6H2,1-2H3
InChIKeyHGOJBKCZRCMPMM-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-phenyl-3-pyrazol-1-ylbutanamide
CID 92708085
1-butan-2-ylpyrazole;ethane
CID 170732307
(3S)-N-(3,5-dimethylphenyl)-3-pyrazol-1-ylbutanamide
CID 92708031
(3R)-N-(3-bromophenyl)-3-pyrazol-1-ylbutanamide
CID 92708090
ethane;N-[(2E,4Z)-5-methylhepta-2,4-dien-2-yl]-3-pyrazol-1-ylbutanamide
CID 178170431
(3R)-N-(2-methylphenyl)-3-pyrazol-1-ylbutanamide
CID 92708012
(3S)-N-(4-chlorophenyl)-3-pyrazol-1-ylbutanamide
CID 92707965
(3S)-N-(3,4-dimethylphenyl)-3-pyrazol-1-ylbutanamide
CID 92708025
(3R)-N-(2-phenylethyl)-3-pyrazol-1-ylbutanamide
CID 92708028
(3S)-N-(4-bromo-3-methylphenyl)-3-pyrazol-1-ylbutanamide
CID 92708037
(3S)-N-(2,3-dimethylphenyl)-3-pyrazol-1-ylbutanamide
CID 92707983
(3R)-N-(3-methylphenyl)-3-pyrazol-1-ylbutanamide
CID 92708082

Frequently Asked Questions

What is the IUPAC name of 4-pyrazol-1-ylpentan-2-one?
The IUPAC name of 4-pyrazol-1-ylpentan-2-one (CID 64696906) is 4-pyrazol-1-ylpentan-2-one.
What is the SMILES notation for 4-pyrazol-1-ylpentan-2-one?
The canonical SMILES for 4-pyrazol-1-ylpentan-2-one is CC(=O)CC(C)n1cccn1.
What is the InChIKey of 4-pyrazol-1-ylpentan-2-one?
The InChIKey is HGOJBKCZRCMPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-7(6-8(2)11)10-5-3-4-9-10/h3-5,7H,6H2,1-2H3.
What are the key properties of 4-pyrazol-1-ylpentan-2-one?
4-pyrazol-1-ylpentan-2-one has a molecular weight of 152.20 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrazol-1-ylpentan-2-one is sourced from PubChem (CID 64696906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).