2,5-dimethyl-4-propyl-1H-pyrazol-3-one

C8H14N2O — CID 76850964

IUPAC2,5-dimethyl-4-propyl-1H-pyrazol-3-one
SMILESCCCc1c(C)[nH]n(C)c1=O
InChIInChI=1S/C8H14N2O/c1-4-5-7-6(2)9-10(3)8(7)11/h9H,4-5H2,1-3H3
InChIKeyPYPMMQJPGXANLB-UHFFFAOYSA-N
MW154.21 g/mol
LogP0.97
Rot. Bonds2

About 2,5-dimethyl-4-propyl-1H-pyrazol-3-one

2,5-dimethyl-4-propyl-1H-pyrazol-3-one (PubChem CID 76850964) has the molecular formula C8H14N2O and a molecular weight of 154.21 g/mol. Its IUPAC name is 2,5-dimethyl-4-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-propyl-1H-pyrazol-3-one
PubChem CID76850964
Molecular FormulaC8H14N2O
Molecular Weight154.21 g/mol
Exact Mass154.11
IUPAC Name2,5-dimethyl-4-propyl-1H-pyrazol-3-one
SMILESCCCc1c(C)[nH]n(C)c1=O
InChIInChI=1S/C8H14N2O/c1-4-5-7-6(2)9-10(3)8(7)11/h9H,4-5H2,1-3H3
InChIKeyPYPMMQJPGXANLB-UHFFFAOYSA-N
XLogP0.97
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2,5-dimethyl-4-propyl-1H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-propyl-1H-pyrazol-3-one?
The IUPAC name of 2,5-dimethyl-4-propyl-1H-pyrazol-3-one (CID 76850964) is 2,5-dimethyl-4-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 2,5-dimethyl-4-propyl-1H-pyrazol-3-one?
The canonical SMILES for 2,5-dimethyl-4-propyl-1H-pyrazol-3-one is CCCc1c(C)[nH]n(C)c1=O.
What is the InChIKey of 2,5-dimethyl-4-propyl-1H-pyrazol-3-one?
The InChIKey is PYPMMQJPGXANLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O/c1-4-5-7-6(2)9-10(3)8(7)11/h9H,4-5H2,1-3H3.
What are the key properties of 2,5-dimethyl-4-propyl-1H-pyrazol-3-one?
2,5-dimethyl-4-propyl-1H-pyrazol-3-one has a molecular weight of 154.21 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 76850964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).