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

C10H18N2O — CID 13040302

IUPAC4-hexyl-3-methyl-1,4-dihydropyrazol-5-one
SMILESCCCCCCC1C(=O)NN=C1C
InChIInChI=1S/C10H18N2O/c1-3-4-5-6-7-9-8(2)11-12-10(9)13/h9H,3-7H2,1-2H3,(H,12,13)
InChIKeyZVBMOTCPLUDAMC-UHFFFAOYSA-N
MW182.27 g/mol
LogP2.08
Rot. Bonds5

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

4-hexyl-3-methyl-1,4-dihydropyrazol-5-one (PubChem CID 13040302) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 4-hexyl-3-methyl-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name4-hexyl-3-methyl-1,4-dihydropyrazol-5-one
PubChem CID13040302
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name4-hexyl-3-methyl-1,4-dihydropyrazol-5-one
SMILESCCCCCCC1C(=O)NN=C1C
InChIInChI=1S/C10H18N2O/c1-3-4-5-6-7-9-8(2)11-12-10(9)13/h9H,3-7H2,1-2H3,(H,12,13)
InChIKeyZVBMOTCPLUDAMC-UHFFFAOYSA-N
XLogP2.08
TPSA41.46 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 ≤ 52.08
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 4-hexyl-3-methyl-1,4-dihydropyrazol-5-one?
The IUPAC name of 4-hexyl-3-methyl-1,4-dihydropyrazol-5-one (CID 13040302) is 4-hexyl-3-methyl-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 4-hexyl-3-methyl-1,4-dihydropyrazol-5-one?
The canonical SMILES for 4-hexyl-3-methyl-1,4-dihydropyrazol-5-one is CCCCCCC1C(=O)NN=C1C.
What is the InChIKey of 4-hexyl-3-methyl-1,4-dihydropyrazol-5-one?
The InChIKey is ZVBMOTCPLUDAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-3-4-5-6-7-9-8(2)11-12-10(9)13/h9H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 4-hexyl-3-methyl-1,4-dihydropyrazol-5-one?
4-hexyl-3-methyl-1,4-dihydropyrazol-5-one has a molecular weight of 182.27 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-3-methyl-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 13040302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).