5-chloro-1-methyl-4-octyl-3-(trifluoromethyl)pyrazole

C13H20ClF3N2 — CID 135300099

IUPAC5-chloro-1-methyl-4-octyl-3-(trifluoromethyl)pyrazole
SMILESCCCCCCCCc1c(C(F)(F)F)nn(C)c1Cl
InChIInChI=1S/C13H20ClF3N2/c1-3-4-5-6-7-8-9-10-11(13(15,16)17)18-19(2)12(10)14/h3-9H2,1-2H3
InChIKeySVTRZQZOIXQLAU-UHFFFAOYSA-N
MW296.76 g/mol
LogP5.00
Rot. Bonds7

About 5-chloro-1-methyl-4-octyl-3-(trifluoromethyl)pyrazole

5-chloro-1-methyl-4-octyl-3-(trifluoromethyl)pyrazole (PubChem CID 135300099) has the molecular formula C13H20ClF3N2 and a molecular weight of 296.76 g/mol. Its IUPAC name is 5-chloro-1-methyl-4-octyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-chloro-1-methyl-4-octyl-3-(trifluoromethyl)pyrazole
PubChem CID135300099
Molecular FormulaC13H20ClF3N2
Molecular Weight296.76 g/mol
Exact Mass296.13
IUPAC Name5-chloro-1-methyl-4-octyl-3-(trifluoromethyl)pyrazole
SMILESCCCCCCCCc1c(C(F)(F)F)nn(C)c1Cl
InChIInChI=1S/C13H20ClF3N2/c1-3-4-5-6-7-8-9-10-11(13(15,16)17)18-19(2)12(10)14/h3-9H2,1-2H3
InChIKeySVTRZQZOIXQLAU-UHFFFAOYSA-N
XLogP5.00
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 55.00
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-chloro-1-methyl-4-octyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-chloro-1-methyl-4-octyl-3-(trifluoromethyl)pyrazole (CID 135300099) is 5-chloro-1-methyl-4-octyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-chloro-1-methyl-4-octyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-chloro-1-methyl-4-octyl-3-(trifluoromethyl)pyrazole is CCCCCCCCc1c(C(F)(F)F)nn(C)c1Cl.
What is the InChIKey of 5-chloro-1-methyl-4-octyl-3-(trifluoromethyl)pyrazole?
The InChIKey is SVTRZQZOIXQLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClF3N2/c1-3-4-5-6-7-8-9-10-11(13(15,16)17)18-19(2)12(10)14/h3-9H2,1-2H3.
What are the key properties of 5-chloro-1-methyl-4-octyl-3-(trifluoromethyl)pyrazole?
5-chloro-1-methyl-4-octyl-3-(trifluoromethyl)pyrazole has a molecular weight of 296.76 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-4-octyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 135300099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).