1-(3-acetyl-4-methyl-1H-pyrazol-5-yl)ethanone

C8H10N2O2 — CID 4123545

IUPAC1-(3-acetyl-4-methyl-1H-pyrazol-5-yl)ethanone
SMILESCC(=O)c1n[nH]c(C(C)=O)c1C
InChIInChI=1S/C8H10N2O2/c1-4-7(5(2)11)9-10-8(4)6(3)12/h1-3H3,(H,9,10)
InChIKeyPRDZVPWWOLOCOM-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.12
Rot. Bonds2

About 1-(3-acetyl-4-methyl-1H-pyrazol-5-yl)ethanone

1-(3-acetyl-4-methyl-1H-pyrazol-5-yl)ethanone (PubChem CID 4123545) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 1-(3-acetyl-4-methyl-1H-pyrazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(3-acetyl-4-methyl-1H-pyrazol-5-yl)ethanone
PubChem CID4123545
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name1-(3-acetyl-4-methyl-1H-pyrazol-5-yl)ethanone
SMILESCC(=O)c1n[nH]c(C(C)=O)c1C
InChIInChI=1S/C8H10N2O2/c1-4-7(5(2)11)9-10-8(4)6(3)12/h1-3H3,(H,9,10)
InChIKeyPRDZVPWWOLOCOM-UHFFFAOYSA-N
XLogP1.12
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-4-methyl-1H-pyrazol-5-yl)ethanone?
The IUPAC name of 1-(3-acetyl-4-methyl-1H-pyrazol-5-yl)ethanone (CID 4123545) is 1-(3-acetyl-4-methyl-1H-pyrazol-5-yl)ethanone.
What is the SMILES notation for 1-(3-acetyl-4-methyl-1H-pyrazol-5-yl)ethanone?
The canonical SMILES for 1-(3-acetyl-4-methyl-1H-pyrazol-5-yl)ethanone is CC(=O)c1n[nH]c(C(C)=O)c1C.
What is the InChIKey of 1-(3-acetyl-4-methyl-1H-pyrazol-5-yl)ethanone?
The InChIKey is PRDZVPWWOLOCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-4-7(5(2)11)9-10-8(4)6(3)12/h1-3H3,(H,9,10).
What are the key properties of 1-(3-acetyl-4-methyl-1H-pyrazol-5-yl)ethanone?
1-(3-acetyl-4-methyl-1H-pyrazol-5-yl)ethanone has a molecular weight of 166.18 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-4-methyl-1H-pyrazol-5-yl)ethanone is sourced from PubChem (CID 4123545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).