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

C10H18N2O — CID 10219703

IUPAC5-hexyl-4-methyl-1,2-dihydropyrazol-3-one
SMILESCCCCCCc1[nH][nH]c(=O)c1C
InChIInChI=1S/C10H18N2O/c1-3-4-5-6-7-9-8(2)10(13)12-11-9/h3-7H2,1-2H3,(H2,11,12,13)
InChIKeyVWNSZWANGOBNMS-UHFFFAOYSA-N
MW182.27 g/mol
LogP2.13
Rot. Bonds5

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

5-hexyl-4-methyl-1,2-dihydropyrazol-3-one (PubChem CID 10219703) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 5-hexyl-4-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-hexyl-4-methyl-1,2-dihydropyrazol-3-one
PubChem CID10219703
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name5-hexyl-4-methyl-1,2-dihydropyrazol-3-one
SMILESCCCCCCc1[nH][nH]c(=O)c1C
InChIInChI=1S/C10H18N2O/c1-3-4-5-6-7-9-8(2)10(13)12-11-9/h3-7H2,1-2H3,(H2,11,12,13)
InChIKeyVWNSZWANGOBNMS-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 5-hexyl-4-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-hexyl-4-methyl-1,2-dihydropyrazol-3-one (CID 10219703) is 5-hexyl-4-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-hexyl-4-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-hexyl-4-methyl-1,2-dihydropyrazol-3-one is CCCCCCc1[nH][nH]c(=O)c1C.
What is the InChIKey of 5-hexyl-4-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is VWNSZWANGOBNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-3-4-5-6-7-9-8(2)10(13)12-11-9/h3-7H2,1-2H3,(H2,11,12,13).
What are the key properties of 5-hexyl-4-methyl-1,2-dihydropyrazol-3-one?
5-hexyl-4-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 5-hexyl-4-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 10219703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).