5-cyclopropyl-2-octyl-4H-pyrazol-3-one

C14H24N2O — CID 15752183

IUPAC5-cyclopropyl-2-octyl-4H-pyrazol-3-one
SMILESCCCCCCCCN1N=C(C2CC2)CC1=O
InChIInChI=1S/C14H24N2O/c1-2-3-4-5-6-7-10-16-14(17)11-13(15-16)12-8-9-12/h12H,2-11H2,1H3
InChIKeyOBMXNLLZRJNVTH-UHFFFAOYSA-N
MW236.36 g/mol
LogP3.35
Rot. Bonds8

About 5-cyclopropyl-2-octyl-4H-pyrazol-3-one

5-cyclopropyl-2-octyl-4H-pyrazol-3-one (PubChem CID 15752183) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 5-cyclopropyl-2-octyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name5-cyclopropyl-2-octyl-4H-pyrazol-3-one
PubChem CID15752183
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name5-cyclopropyl-2-octyl-4H-pyrazol-3-one
SMILESCCCCCCCCN1N=C(C2CC2)CC1=O
InChIInChI=1S/C14H24N2O/c1-2-3-4-5-6-7-10-16-14(17)11-13(15-16)12-8-9-12/h12H,2-11H2,1H3
InChIKeyOBMXNLLZRJNVTH-UHFFFAOYSA-N
XLogP3.35
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-octyl-4H-pyrazol-3-one?
The IUPAC name of 5-cyclopropyl-2-octyl-4H-pyrazol-3-one (CID 15752183) is 5-cyclopropyl-2-octyl-4H-pyrazol-3-one.
What is the SMILES notation for 5-cyclopropyl-2-octyl-4H-pyrazol-3-one?
The canonical SMILES for 5-cyclopropyl-2-octyl-4H-pyrazol-3-one is CCCCCCCCN1N=C(C2CC2)CC1=O.
What is the InChIKey of 5-cyclopropyl-2-octyl-4H-pyrazol-3-one?
The InChIKey is OBMXNLLZRJNVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-2-3-4-5-6-7-10-16-14(17)11-13(15-16)12-8-9-12/h12H,2-11H2,1H3.
What are the key properties of 5-cyclopropyl-2-octyl-4H-pyrazol-3-one?
5-cyclopropyl-2-octyl-4H-pyrazol-3-one has a molecular weight of 236.36 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-octyl-4H-pyrazol-3-one is sourced from PubChem (CID 15752183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).