4-hexyl-5-methyl-1,2-dihydropyrazol-3-one

C10H18N2O — CID 131848182

IUPAC4-hexyl-5-methyl-1,2-dihydropyrazol-3-one
SMILESCCCCCCc1c(C)[nH][nH]c1=O
InChIInChI=1S/C10H18N2O/c1-3-4-5-6-7-9-8(2)11-12-10(9)13/h3-7H2,1-2H3,(H2,11,12,13)
InChIKeyIXRRZEVCJFENLB-UHFFFAOYSA-N
MW182.27 g/mol
LogP2.13
Rot. Bonds5

About 4-hexyl-5-methyl-1,2-dihydropyrazol-3-one

4-hexyl-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 131848182) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 4-hexyl-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-hexyl-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID131848182
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name4-hexyl-5-methyl-1,2-dihydropyrazol-3-one
SMILESCCCCCCc1c(C)[nH][nH]c1=O
InChIInChI=1S/C10H18N2O/c1-3-4-5-6-7-9-8(2)11-12-10(9)13/h3-7H2,1-2H3,(H2,11,12,13)
InChIKeyIXRRZEVCJFENLB-UHFFFAOYSA-N
XLogP2.13
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 4-hexyl-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-hexyl-5-methyl-1,2-dihydropyrazol-3-one (CID 131848182) is 4-hexyl-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-hexyl-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-hexyl-5-methyl-1,2-dihydropyrazol-3-one is CCCCCCc1c(C)[nH][nH]c1=O.
What is the InChIKey of 4-hexyl-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is IXRRZEVCJFENLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-3-4-5-6-7-9-8(2)11-12-10(9)13/h3-7H2,1-2H3,(H2,11,12,13).
What are the key properties of 4-hexyl-5-methyl-1,2-dihydropyrazol-3-one?
4-hexyl-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 182.27 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 131848182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).