4-acetyl-5-cyclopropyl-2-methyl-1H-pyrazol-3-one

C9H12N2O2 — CID 118538411

IUPAC4-acetyl-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
SMILESCC(=O)c1c(C2CC2)[nH]n(C)c1=O
InChIInChI=1S/C9H12N2O2/c1-5(12)7-8(6-3-4-6)10-11(2)9(7)13/h6,10H,3-4H2,1-2H3
InChIKeyYRFUUYOBFAOZGD-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.79
Rot. Bonds2

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

4-acetyl-5-cyclopropyl-2-methyl-1H-pyrazol-3-one (PubChem CID 118538411) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 4-acetyl-5-cyclopropyl-2-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-acetyl-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
PubChem CID118538411
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name4-acetyl-5-cyclopropyl-2-methyl-1H-pyrazol-3-one
SMILESCC(=O)c1c(C2CC2)[nH]n(C)c1=O
InChIInChI=1S/C9H12N2O2/c1-5(12)7-8(6-3-4-6)10-11(2)9(7)13/h6,10H,3-4H2,1-2H3
InChIKeyYRFUUYOBFAOZGD-UHFFFAOYSA-N
XLogP0.79
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
The IUPAC name of 4-acetyl-5-cyclopropyl-2-methyl-1H-pyrazol-3-one (CID 118538411) is 4-acetyl-5-cyclopropyl-2-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 4-acetyl-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
The canonical SMILES for 4-acetyl-5-cyclopropyl-2-methyl-1H-pyrazol-3-one is CC(=O)c1c(C2CC2)[nH]n(C)c1=O.
What is the InChIKey of 4-acetyl-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
The InChIKey is YRFUUYOBFAOZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-5(12)7-8(6-3-4-6)10-11(2)9(7)13/h6,10H,3-4H2,1-2H3.
What are the key properties of 4-acetyl-5-cyclopropyl-2-methyl-1H-pyrazol-3-one?
4-acetyl-5-cyclopropyl-2-methyl-1H-pyrazol-3-one has a molecular weight of 180.21 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-5-cyclopropyl-2-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 118538411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).