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

C16H30N2O — CID 3045293

IUPAC3-heptyl-4-hexyl-1,4-dihydropyrazol-5-one
SMILESCCCCCCCC1=NNC(=O)C1CCCCCC
InChIInChI=1S/C16H30N2O/c1-3-5-7-9-11-13-15-14(16(19)18-17-15)12-10-8-6-4-2/h14H,3-13H2,1-2H3,(H,18,19)
InChIKeyVKGWBSIXRRRLPD-UHFFFAOYSA-N
MW266.43 g/mol
LogP4.42
Rot. Bonds11

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

3-heptyl-4-hexyl-1,4-dihydropyrazol-5-one (PubChem CID 3045293) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is 3-heptyl-4-hexyl-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-heptyl-4-hexyl-1,4-dihydropyrazol-5-one
PubChem CID3045293
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC Name3-heptyl-4-hexyl-1,4-dihydropyrazol-5-one
SMILESCCCCCCCC1=NNC(=O)C1CCCCCC
InChIInChI=1S/C16H30N2O/c1-3-5-7-9-11-13-15-14(16(19)18-17-15)12-10-8-6-4-2/h14H,3-13H2,1-2H3,(H,18,19)
InChIKeyVKGWBSIXRRRLPD-UHFFFAOYSA-N
XLogP4.42
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-heptyl-4-hexyl-1,4-dihydropyrazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-4-hexyl-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-heptyl-4-hexyl-1,4-dihydropyrazol-5-one (CID 3045293) is 3-heptyl-4-hexyl-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-heptyl-4-hexyl-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-heptyl-4-hexyl-1,4-dihydropyrazol-5-one is CCCCCCCC1=NNC(=O)C1CCCCCC.
What is the InChIKey of 3-heptyl-4-hexyl-1,4-dihydropyrazol-5-one?
The InChIKey is VKGWBSIXRRRLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O/c1-3-5-7-9-11-13-15-14(16(19)18-17-15)12-10-8-6-4-2/h14H,3-13H2,1-2H3,(H,18,19).
What are the key properties of 3-heptyl-4-hexyl-1,4-dihydropyrazol-5-one?
3-heptyl-4-hexyl-1,4-dihydropyrazol-5-one has a molecular weight of 266.43 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-4-hexyl-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 3045293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).