1-[1-(2-methylprop-2-enyl)pyrazol-3-yl]ethanone

C9H12N2O — CID 131065836

IUPAC1-[1-(2-methylprop-2-enyl)pyrazol-3-yl]ethanone
SMILESC=C(C)Cn1ccc(C(C)=O)n1
InChIInChI=1S/C9H12N2O/c1-7(2)6-11-5-4-9(10-11)8(3)12/h4-5H,1,6H2,2-3H3
InChIKeyNTFQWKWFHLEPOV-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.66
Rot. Bonds3

About 1-[1-(2-methylprop-2-enyl)pyrazol-3-yl]ethanone

1-[1-(2-methylprop-2-enyl)pyrazol-3-yl]ethanone (PubChem CID 131065836) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is 1-[1-(2-methylprop-2-enyl)pyrazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-methylprop-2-enyl)pyrazol-3-yl]ethanone
PubChem CID131065836
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC Name1-[1-(2-methylprop-2-enyl)pyrazol-3-yl]ethanone
SMILESC=C(C)Cn1ccc(C(C)=O)n1
InChIInChI=1S/C9H12N2O/c1-7(2)6-11-5-4-9(10-11)8(3)12/h4-5H,1,6H2,2-3H3
InChIKeyNTFQWKWFHLEPOV-UHFFFAOYSA-N
XLogP1.66
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylprop-2-enyl)pyrazol-3-yl]ethanone?
The IUPAC name of 1-[1-(2-methylprop-2-enyl)pyrazol-3-yl]ethanone (CID 131065836) is 1-[1-(2-methylprop-2-enyl)pyrazol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(2-methylprop-2-enyl)pyrazol-3-yl]ethanone?
The canonical SMILES for 1-[1-(2-methylprop-2-enyl)pyrazol-3-yl]ethanone is C=C(C)Cn1ccc(C(C)=O)n1.
What is the InChIKey of 1-[1-(2-methylprop-2-enyl)pyrazol-3-yl]ethanone?
The InChIKey is NTFQWKWFHLEPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-7(2)6-11-5-4-9(10-11)8(3)12/h4-5H,1,6H2,2-3H3.
What are the key properties of 1-[1-(2-methylprop-2-enyl)pyrazol-3-yl]ethanone?
1-[1-(2-methylprop-2-enyl)pyrazol-3-yl]ethanone has a molecular weight of 164.21 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylprop-2-enyl)pyrazol-3-yl]ethanone is sourced from PubChem (CID 131065836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).