1-heptylpyrazole

C10H18N2 — CID 12711094

IUPAC1-heptylpyrazole
SMILESCCCCCCCn1cccn1
InChIInChI=1S/C10H18N2/c1-2-3-4-5-6-9-12-10-7-8-11-12/h7-8,10H,2-6,9H2,1H3
InChIKeyAAWKWRISYNYDQK-UHFFFAOYSA-N
MW166.27 g/mol
LogP2.85
Rot. Bonds6

About 1-heptylpyrazole

1-heptylpyrazole (PubChem CID 12711094) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is 1-heptylpyrazole.

Molecular Properties

Compound Name1-heptylpyrazole
PubChem CID12711094
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name1-heptylpyrazole
SMILESCCCCCCCn1cccn1
InChIInChI=1S/C10H18N2/c1-2-3-4-5-6-9-12-10-7-8-11-12/h7-8,10H,2-6,9H2,1H3
InChIKeyAAWKWRISYNYDQK-UHFFFAOYSA-N
XLogP2.85
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 52.85
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 1-heptylpyrazole?
The IUPAC name of 1-heptylpyrazole (CID 12711094) is 1-heptylpyrazole.
What is the SMILES notation for 1-heptylpyrazole?
The canonical SMILES for 1-heptylpyrazole is CCCCCCCn1cccn1.
What is the InChIKey of 1-heptylpyrazole?
The InChIKey is AAWKWRISYNYDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2/c1-2-3-4-5-6-9-12-10-7-8-11-12/h7-8,10H,2-6,9H2,1H3.
What are the key properties of 1-heptylpyrazole?
1-heptylpyrazole has a molecular weight of 166.27 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptylpyrazole is sourced from PubChem (CID 12711094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).