4-acetyl-2-methyl-5-propan-2-yl-1H-pyrazol-3-one

C9H14N2O2 — CID 118538286

IUPAC4-acetyl-2-methyl-5-propan-2-yl-1H-pyrazol-3-one
SMILESCC(=O)c1c(C(C)C)[nH]n(C)c1=O
InChIInChI=1S/C9H14N2O2/c1-5(2)8-7(6(3)12)9(13)11(4)10-8/h5,10H,1-4H3
InChIKeyVCGZDTAIOYOSDH-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.04
Rot. Bonds2

About 4-acetyl-2-methyl-5-propan-2-yl-1H-pyrazol-3-one

4-acetyl-2-methyl-5-propan-2-yl-1H-pyrazol-3-one (PubChem CID 118538286) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 4-acetyl-2-methyl-5-propan-2-yl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-acetyl-2-methyl-5-propan-2-yl-1H-pyrazol-3-one
PubChem CID118538286
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name4-acetyl-2-methyl-5-propan-2-yl-1H-pyrazol-3-one
SMILESCC(=O)c1c(C(C)C)[nH]n(C)c1=O
InChIInChI=1S/C9H14N2O2/c1-5(2)8-7(6(3)12)9(13)11(4)10-8/h5,10H,1-4H3
InChIKeyVCGZDTAIOYOSDH-UHFFFAOYSA-N
XLogP1.04
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-methyl-5-propan-2-yl-1H-pyrazol-3-one?
The IUPAC name of 4-acetyl-2-methyl-5-propan-2-yl-1H-pyrazol-3-one (CID 118538286) is 4-acetyl-2-methyl-5-propan-2-yl-1H-pyrazol-3-one.
What is the SMILES notation for 4-acetyl-2-methyl-5-propan-2-yl-1H-pyrazol-3-one?
The canonical SMILES for 4-acetyl-2-methyl-5-propan-2-yl-1H-pyrazol-3-one is CC(=O)c1c(C(C)C)[nH]n(C)c1=O.
What is the InChIKey of 4-acetyl-2-methyl-5-propan-2-yl-1H-pyrazol-3-one?
The InChIKey is VCGZDTAIOYOSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-5(2)8-7(6(3)12)9(13)11(4)10-8/h5,10H,1-4H3.
What are the key properties of 4-acetyl-2-methyl-5-propan-2-yl-1H-pyrazol-3-one?
4-acetyl-2-methyl-5-propan-2-yl-1H-pyrazol-3-one has a molecular weight of 182.22 g/mol, XLogP of 1.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-methyl-5-propan-2-yl-1H-pyrazol-3-one is sourced from PubChem (CID 118538286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).