1-pyrazol-1-ylethanone

C5H6N2O — CID 549278

IUPAC1-pyrazol-1-ylethanone
SMILESCC(=O)n1cccn1
InChIInChI=1S/C5H6N2O/c1-5(8)7-4-2-3-6-7/h2-4H,1H3
InChIKeyPGFTUYZICNEFJQ-UHFFFAOYSA-N
MW110.12 g/mol
LogP0.54
Rot. Bonds

About 1-pyrazol-1-ylethanone

1-pyrazol-1-ylethanone (PubChem CID 549278) has the molecular formula C5H6N2O and a molecular weight of 110.12 g/mol. Its IUPAC name is 1-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-pyrazol-1-ylethanone
PubChem CID549278
Molecular FormulaC5H6N2O
Molecular Weight110.12 g/mol
Exact Mass110.05
IUPAC Name1-pyrazol-1-ylethanone
SMILESCC(=O)n1cccn1
InChIInChI=1S/C5H6N2O/c1-5(8)7-4-2-3-6-7/h2-4H,1H3
InChIKeyPGFTUYZICNEFJQ-UHFFFAOYSA-N
XLogP0.54
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.12
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1H-Pyrazole, 1-methyl-
CID 70255
1-Ethylpyrazole
CID 498446
1-(4-Iodo-1H-pyrazol-1-yl)ethan-1-one
CID 15366525
4-(1H-pyrazol-1-yl)butan-2-one
CID 914789
1-(1H-pyrazol-1-yl)propan-2-one
CID 5155003
1-Propyl-1H-pyrazole
CID 12711096
1-Boc-pyrazole
CID 14499414
1H-Pyrazole-1-carboxamide
CID 235303
2-(1H-pyrazol-1-yl)acetamide
CID 14028978
N-cyclopropyl-N-ethyl-3-pyrazol-1-ylpropanamide
CID 53521306
Pyrazole-3(4)-carbaldehyde
CID 22054419
1H-pyrazole-1-carbonyl isocyanate
CID 639098

Frequently Asked Questions

What is the IUPAC name of 1-pyrazol-1-ylethanone?
The IUPAC name of 1-pyrazol-1-ylethanone (CID 549278) is 1-pyrazol-1-ylethanone.
What is the SMILES notation for 1-pyrazol-1-ylethanone?
The canonical SMILES for 1-pyrazol-1-ylethanone is CC(=O)n1cccn1.
What is the InChIKey of 1-pyrazol-1-ylethanone?
The InChIKey is PGFTUYZICNEFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O/c1-5(8)7-4-2-3-6-7/h2-4H,1H3.
What are the key properties of 1-pyrazol-1-ylethanone?
1-pyrazol-1-ylethanone has a molecular weight of 110.12 g/mol, XLogP of 0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrazol-1-ylethanone is sourced from PubChem (CID 549278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).