4-fluoro-5-hexyl-1-methyl-3-(trifluoromethyl)pyrazole

C11H16F4N2 — CID 14112686

IUPAC4-fluoro-5-hexyl-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCCCCCCc1c(F)c(C(F)(F)F)nn1C
InChIInChI=1S/C11H16F4N2/c1-3-4-5-6-7-8-9(12)10(11(13,14)15)16-17(8)2/h3-7H2,1-2H3
InChIKeyCOFHVORKKZSHEO-UHFFFAOYSA-N
MW252.25 g/mol
LogP3.70
Rot. Bonds5

About 4-fluoro-5-hexyl-1-methyl-3-(trifluoromethyl)pyrazole

4-fluoro-5-hexyl-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 14112686) has the molecular formula C11H16F4N2 and a molecular weight of 252.25 g/mol. Its IUPAC name is 4-fluoro-5-hexyl-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-fluoro-5-hexyl-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID14112686
Molecular FormulaC11H16F4N2
Molecular Weight252.25 g/mol
Exact Mass252.12
IUPAC Name4-fluoro-5-hexyl-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCCCCCCc1c(F)c(C(F)(F)F)nn1C
InChIInChI=1S/C11H16F4N2/c1-3-4-5-6-7-8-9(12)10(11(13,14)15)16-17(8)2/h3-7H2,1-2H3
InChIKeyCOFHVORKKZSHEO-UHFFFAOYSA-N
XLogP3.70
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 53.70
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

1-Methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole
CID 12031296
4-Fluoro-1,3,5-trimethyl-1H-pyrazole
CID 89719861
1,3,5-Trimethyl-4-propylpyrazole
CID 13792879
4-Butyl-1,3,5-trimethylpyrazole
CID 127012036
Pyrazole, 5-(2-methyl-2,3-butadienyl)-1,3,4-trimethyl-
CID 140239
3-(1,1,2,2,3,3,3-Heptafluoropropyl)-1-methyl-4,5,6,7-tetrahydroindazole
CID 12031300
3-(1,1,2,2,3,3,3-Heptafluoropropyl)-2-methyl-4,5,6,7-tetrahydroindazole
CID 12031302
5-Butyl-1-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-(trifluoromethyl)pyrazole
CID 21724083
1,5-Dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazole
CID 14836875
4-Fluoro-1,5-dimethyl-3-(trifluoromethyl)pyrazole
CID 20751262
5-Fluoro-1,3-dimethyl-4-(3-methylpentan-3-yl)pyrazole
CID 57647571
4-Tert-butyl-3-ethyl-5-fluoro-1-methylpyrazole
CID 57709287

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-hexyl-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-fluoro-5-hexyl-1-methyl-3-(trifluoromethyl)pyrazole (CID 14112686) is 4-fluoro-5-hexyl-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-fluoro-5-hexyl-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-fluoro-5-hexyl-1-methyl-3-(trifluoromethyl)pyrazole is CCCCCCc1c(F)c(C(F)(F)F)nn1C.
What is the InChIKey of 4-fluoro-5-hexyl-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is COFHVORKKZSHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F4N2/c1-3-4-5-6-7-8-9(12)10(11(13,14)15)16-17(8)2/h3-7H2,1-2H3.
What are the key properties of 4-fluoro-5-hexyl-1-methyl-3-(trifluoromethyl)pyrazole?
4-fluoro-5-hexyl-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 252.25 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-hexyl-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 14112686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).