5-(5-methylhexyl)-3-propyl-3H-pyrazole

C13H24N2 — CID 155337191

IUPAC5-(5-methylhexyl)-3-propyl-3H-pyrazole
SMILESCCCC1C=C(CCCCC(C)C)N=N1
InChIInChI=1S/C13H24N2/c1-4-7-12-10-13(15-14-12)9-6-5-8-11(2)3/h10-12H,4-9H2,1-3H3
InChIKeyILYXJNZZJCSXGW-UHFFFAOYSA-N
MW208.35 g/mol
LogP4.72
Rot. Bonds7

About 5-(5-methylhexyl)-3-propyl-3H-pyrazole

5-(5-methylhexyl)-3-propyl-3H-pyrazole (PubChem CID 155337191) has the molecular formula C13H24N2 and a molecular weight of 208.35 g/mol. Its IUPAC name is 5-(5-methylhexyl)-3-propyl-3H-pyrazole.

Molecular Properties

Compound Name5-(5-methylhexyl)-3-propyl-3H-pyrazole
PubChem CID155337191
Molecular FormulaC13H24N2
Molecular Weight208.35 g/mol
Exact Mass208.19
IUPAC Name5-(5-methylhexyl)-3-propyl-3H-pyrazole
SMILESCCCC1C=C(CCCCC(C)C)N=N1
InChIInChI=1S/C13H24N2/c1-4-7-12-10-13(15-14-12)9-6-5-8-11(2)3/h10-12H,4-9H2,1-3H3
InChIKeyILYXJNZZJCSXGW-UHFFFAOYSA-N
XLogP4.72
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 54.72
H-Bond Donors ≤ 50
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 5-(5-methylhexyl)-3-propyl-3H-pyrazole?
The IUPAC name of 5-(5-methylhexyl)-3-propyl-3H-pyrazole (CID 155337191) is 5-(5-methylhexyl)-3-propyl-3H-pyrazole.
What is the SMILES notation for 5-(5-methylhexyl)-3-propyl-3H-pyrazole?
The canonical SMILES for 5-(5-methylhexyl)-3-propyl-3H-pyrazole is CCCC1C=C(CCCCC(C)C)N=N1.
What is the InChIKey of 5-(5-methylhexyl)-3-propyl-3H-pyrazole?
The InChIKey is ILYXJNZZJCSXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2/c1-4-7-12-10-13(15-14-12)9-6-5-8-11(2)3/h10-12H,4-9H2,1-3H3.
What are the key properties of 5-(5-methylhexyl)-3-propyl-3H-pyrazole?
5-(5-methylhexyl)-3-propyl-3H-pyrazole has a molecular weight of 208.35 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylhexyl)-3-propyl-3H-pyrazole is sourced from PubChem (CID 155337191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).