3-fluoro-1-octylpyrazole

C11H19FN2 — CID 141348983

IUPAC3-fluoro-1-octylpyrazole
SMILESCCCCCCCCn1ccc(F)n1
InChIInChI=1S/C11H19FN2/c1-2-3-4-5-6-7-9-14-10-8-11(12)13-14/h8,10H,2-7,9H2,1H3
InChIKeyIKDWLCPWJDELMT-UHFFFAOYSA-N
MW198.28 g/mol
LogP3.38
Rot. Bonds7

About 3-fluoro-1-octylpyrazole

3-fluoro-1-octylpyrazole (PubChem CID 141348983) has the molecular formula C11H19FN2 and a molecular weight of 198.28 g/mol. Its IUPAC name is 3-fluoro-1-octylpyrazole.

Molecular Properties

Compound Name3-fluoro-1-octylpyrazole
PubChem CID141348983
Molecular FormulaC11H19FN2
Molecular Weight198.28 g/mol
Exact Mass198.15
IUPAC Name3-fluoro-1-octylpyrazole
SMILESCCCCCCCCn1ccc(F)n1
InChIInChI=1S/C11H19FN2/c1-2-3-4-5-6-7-9-14-10-8-11(12)13-14/h8,10H,2-7,9H2,1H3
InChIKeyIKDWLCPWJDELMT-UHFFFAOYSA-N
XLogP3.38
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.28
LogP ≤ 53.38
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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Related Compounds

3-iodo-1-octylpyrazole
CID 79787122
1-hexyl-3-propan-2-ylpyrazole
CID 122705458
1-heptyl-3-nitropyrazole
CID 50999822
3-bromo-1-butylpyrazole
CID 90102192
1-(3-heptoxypropyl)pyrazol-3-amine
CID 63311023
1-hexyl-1,2,4-triazol-3-amine
CID 60910939
1-octyl-1,2,4-triazol-3-amine
CID 60911063
1-(1-butylpyrazol-3-yl)-2-methylpropan-1-one
CID 178017881
2,6-bis(1-butylpyrazol-3-yl)pyridine
CID 102040151
3-butyl-1-propylpyrazole
CID 90936272
1-hexylpyrazole-3,4-diamine
CID 122672209
1-butyl-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 141444547

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-octylpyrazole?
The IUPAC name of 3-fluoro-1-octylpyrazole (CID 141348983) is 3-fluoro-1-octylpyrazole.
What is the SMILES notation for 3-fluoro-1-octylpyrazole?
The canonical SMILES for 3-fluoro-1-octylpyrazole is CCCCCCCCn1ccc(F)n1.
What is the InChIKey of 3-fluoro-1-octylpyrazole?
The InChIKey is IKDWLCPWJDELMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FN2/c1-2-3-4-5-6-7-9-14-10-8-11(12)13-14/h8,10H,2-7,9H2,1H3.
What are the key properties of 3-fluoro-1-octylpyrazole?
3-fluoro-1-octylpyrazole has a molecular weight of 198.28 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-octylpyrazole is sourced from PubChem (CID 141348983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).