2-hexyl-5-methyl-1H-pyrazol-3-one

C10H18N2O — CID 14252477

IUPAC2-hexyl-5-methyl-1H-pyrazol-3-one
SMILESCCCCCCn1[nH]c(C)cc1=O
InChIInChI=1S/C10H18N2O/c1-3-4-5-6-7-12-10(13)8-9(2)11-12/h8,11H,3-7H2,1-2H3
InChIKeyYEMKBZGCTDQSPX-UHFFFAOYSA-N
MW182.27 g/mol
LogP2.07
Rot. Bonds5

About 2-hexyl-5-methyl-1H-pyrazol-3-one

2-hexyl-5-methyl-1H-pyrazol-3-one (PubChem CID 14252477) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 2-hexyl-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-hexyl-5-methyl-1H-pyrazol-3-one
PubChem CID14252477
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name2-hexyl-5-methyl-1H-pyrazol-3-one
SMILESCCCCCCn1[nH]c(C)cc1=O
InChIInChI=1S/C10H18N2O/c1-3-4-5-6-7-12-10(13)8-9(2)11-12/h8,11H,3-7H2,1-2H3
InChIKeyYEMKBZGCTDQSPX-UHFFFAOYSA-N
XLogP2.07
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 52.07
H-Bond Donors ≤ 51
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 2-hexyl-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-hexyl-5-methyl-1H-pyrazol-3-one (CID 14252477) is 2-hexyl-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-hexyl-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-hexyl-5-methyl-1H-pyrazol-3-one is CCCCCCn1[nH]c(C)cc1=O.
What is the InChIKey of 2-hexyl-5-methyl-1H-pyrazol-3-one?
The InChIKey is YEMKBZGCTDQSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-3-4-5-6-7-12-10(13)8-9(2)11-12/h8,11H,3-7H2,1-2H3.
What are the key properties of 2-hexyl-5-methyl-1H-pyrazol-3-one?
2-hexyl-5-methyl-1H-pyrazol-3-one has a molecular weight of 182.27 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 14252477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).