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

C9H16N2O — CID 91458592

IUPAC5-hexyl-1,2-dihydropyrazol-3-one
SMILESCCCCCCc1cc(=O)[nH][nH]1
InChIInChI=1S/C9H16N2O/c1-2-3-4-5-6-8-7-9(12)11-10-8/h7H,2-6H2,1H3,(H2,10,11,12)
InChIKeyXNWLDENAFPBODB-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.83
Rot. Bonds5

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

5-hexyl-1,2-dihydropyrazol-3-one (PubChem CID 91458592) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 5-hexyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-hexyl-1,2-dihydropyrazol-3-one
PubChem CID91458592
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name5-hexyl-1,2-dihydropyrazol-3-one
SMILESCCCCCCc1cc(=O)[nH][nH]1
InChIInChI=1S/C9H16N2O/c1-2-3-4-5-6-8-7-9(12)11-10-8/h7H,2-6H2,1H3,(H2,10,11,12)
InChIKeyXNWLDENAFPBODB-UHFFFAOYSA-N
XLogP1.83
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.83
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-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-hexyl-1,2-dihydropyrazol-3-one (CID 91458592) is 5-hexyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-hexyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-hexyl-1,2-dihydropyrazol-3-one is CCCCCCc1cc(=O)[nH][nH]1.
What is the InChIKey of 5-hexyl-1,2-dihydropyrazol-3-one?
The InChIKey is XNWLDENAFPBODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-2-3-4-5-6-8-7-9(12)11-10-8/h7H,2-6H2,1H3,(H2,10,11,12).
What are the key properties of 5-hexyl-1,2-dihydropyrazol-3-one?
5-hexyl-1,2-dihydropyrazol-3-one has a molecular weight of 168.24 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 91458592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).