1-(1-benzoyl-3-methylpyrazol-4-yl)ethanone

C13H12N2O2 — CID 10421298

IUPAC1-(1-benzoyl-3-methylpyrazol-4-yl)ethanone
SMILESCC(=O)c1cn(C(=O)c2ccccc2)nc1C
InChIInChI=1S/C13H12N2O2/c1-9-12(10(2)16)8-15(14-9)13(17)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKeyHHAYQCVFJWDZJH-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.08
Rot. Bonds2

About 1-(1-benzoyl-3-methylpyrazol-4-yl)ethanone

1-(1-benzoyl-3-methylpyrazol-4-yl)ethanone (PubChem CID 10421298) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 1-(1-benzoyl-3-methylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-(1-benzoyl-3-methylpyrazol-4-yl)ethanone
PubChem CID10421298
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name1-(1-benzoyl-3-methylpyrazol-4-yl)ethanone
SMILESCC(=O)c1cn(C(=O)c2ccccc2)nc1C
InChIInChI=1S/C13H12N2O2/c1-9-12(10(2)16)8-15(14-9)13(17)11-6-4-3-5-7-11/h3-8H,1-2H3
InChIKeyHHAYQCVFJWDZJH-UHFFFAOYSA-N
XLogP2.08
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzoyl-3-methylpyrazol-4-yl)ethanone?
The IUPAC name of 1-(1-benzoyl-3-methylpyrazol-4-yl)ethanone (CID 10421298) is 1-(1-benzoyl-3-methylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-(1-benzoyl-3-methylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-(1-benzoyl-3-methylpyrazol-4-yl)ethanone is CC(=O)c1cn(C(=O)c2ccccc2)nc1C.
What is the InChIKey of 1-(1-benzoyl-3-methylpyrazol-4-yl)ethanone?
The InChIKey is HHAYQCVFJWDZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-9-12(10(2)16)8-15(14-9)13(17)11-6-4-3-5-7-11/h3-8H,1-2H3.
What are the key properties of 1-(1-benzoyl-3-methylpyrazol-4-yl)ethanone?
1-(1-benzoyl-3-methylpyrazol-4-yl)ethanone has a molecular weight of 228.25 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzoyl-3-methylpyrazol-4-yl)ethanone is sourced from PubChem (CID 10421298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).