2-hexyl-1,3,5-trimethyl-3H-pyrazole

C12H24N2 — CID 141340530

IUPAC2-hexyl-1,3,5-trimethyl-3H-pyrazole
SMILESCCCCCCN1C(C)C=C(C)N1C
InChIInChI=1S/C12H24N2/c1-5-6-7-8-9-14-12(3)10-11(2)13(14)4/h10,12H,5-9H2,1-4H3
InChIKeyACRALYIDMDGGHD-UHFFFAOYSA-N
MW196.34 g/mol
LogP3.02
Rot. Bonds5

About 2-hexyl-1,3,5-trimethyl-3H-pyrazole

2-hexyl-1,3,5-trimethyl-3H-pyrazole (PubChem CID 141340530) has the molecular formula C12H24N2 and a molecular weight of 196.34 g/mol. Its IUPAC name is 2-hexyl-1,3,5-trimethyl-3H-pyrazole.

Molecular Properties

Compound Name2-hexyl-1,3,5-trimethyl-3H-pyrazole
PubChem CID141340530
Molecular FormulaC12H24N2
Molecular Weight196.34 g/mol
Exact Mass196.19
IUPAC Name2-hexyl-1,3,5-trimethyl-3H-pyrazole
SMILESCCCCCCN1C(C)C=C(C)N1C
InChIInChI=1S/C12H24N2/c1-5-6-7-8-9-14-12(3)10-11(2)13(14)4/h10,12H,5-9H2,1-4H3
InChIKeyACRALYIDMDGGHD-UHFFFAOYSA-N
XLogP3.02
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 53.02
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 2-hexyl-1,3,5-trimethyl-3H-pyrazole?
The IUPAC name of 2-hexyl-1,3,5-trimethyl-3H-pyrazole (CID 141340530) is 2-hexyl-1,3,5-trimethyl-3H-pyrazole.
What is the SMILES notation for 2-hexyl-1,3,5-trimethyl-3H-pyrazole?
The canonical SMILES for 2-hexyl-1,3,5-trimethyl-3H-pyrazole is CCCCCCN1C(C)C=C(C)N1C.
What is the InChIKey of 2-hexyl-1,3,5-trimethyl-3H-pyrazole?
The InChIKey is ACRALYIDMDGGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2/c1-5-6-7-8-9-14-12(3)10-11(2)13(14)4/h10,12H,5-9H2,1-4H3.
What are the key properties of 2-hexyl-1,3,5-trimethyl-3H-pyrazole?
2-hexyl-1,3,5-trimethyl-3H-pyrazole has a molecular weight of 196.34 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-1,3,5-trimethyl-3H-pyrazole is sourced from PubChem (CID 141340530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).