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

C5H4F4N2 — CID 59173012

IUPAC3-fluoro-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCn1nc(F)cc1C(F)(F)F
InChIInChI=1S/C5H4F4N2/c1-11-3(5(7,8)9)2-4(6)10-11/h2H,1H3
InChIKeyXNIJEKXNVLZLPD-UHFFFAOYSA-N
MW168.09 g/mol
LogP1.58
Rot. Bonds

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

3-fluoro-1-methyl-5-(trifluoromethyl)pyrazole (PubChem CID 59173012) has the molecular formula C5H4F4N2 and a molecular weight of 168.09 g/mol. Its IUPAC name is 3-fluoro-1-methyl-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name3-fluoro-1-methyl-5-(trifluoromethyl)pyrazole
PubChem CID59173012
Molecular FormulaC5H4F4N2
Molecular Weight168.09 g/mol
Exact Mass168.03
IUPAC Name3-fluoro-1-methyl-5-(trifluoromethyl)pyrazole
SMILESCn1nc(F)cc1C(F)(F)F
InChIInChI=1S/C5H4F4N2/c1-11-3(5(7,8)9)2-4(6)10-11/h2H,1H3
InChIKeyXNIJEKXNVLZLPD-UHFFFAOYSA-N
XLogP1.58
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.09
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methyl-5-(trifluoromethyl)pyrazole?
The IUPAC name of 3-fluoro-1-methyl-5-(trifluoromethyl)pyrazole (CID 59173012) is 3-fluoro-1-methyl-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 3-fluoro-1-methyl-5-(trifluoromethyl)pyrazole?
The canonical SMILES for 3-fluoro-1-methyl-5-(trifluoromethyl)pyrazole is Cn1nc(F)cc1C(F)(F)F.
What is the InChIKey of 3-fluoro-1-methyl-5-(trifluoromethyl)pyrazole?
The InChIKey is XNIJEKXNVLZLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F4N2/c1-11-3(5(7,8)9)2-4(6)10-11/h2H,1H3.
What are the key properties of 3-fluoro-1-methyl-5-(trifluoromethyl)pyrazole?
3-fluoro-1-methyl-5-(trifluoromethyl)pyrazole has a molecular weight of 168.09 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methyl-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59173012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).