5-methyl-3-(trifluoromethyl)-1-(3,3,3-trifluoroprop-1-ynyl)pyrazole

C8H4F6N2 — CID 91266165

IUPAC5-methyl-3-(trifluoromethyl)-1-(3,3,3-trifluoroprop-1-ynyl)pyrazole
SMILESCc1cc(C(F)(F)F)nn1C#CC(F)(F)F
InChIInChI=1S/C8H4F6N2/c1-5-4-6(8(12,13)14)15-16(5)3-2-7(9,10)11/h4H,1H3
InChIKeyVJUMRVBYPWLSCC-UHFFFAOYSA-N
MW242.12 g/mol
LogP2.58
Rot. Bonds

About 5-methyl-3-(trifluoromethyl)-1-(3,3,3-trifluoroprop-1-ynyl)pyrazole

5-methyl-3-(trifluoromethyl)-1-(3,3,3-trifluoroprop-1-ynyl)pyrazole (PubChem CID 91266165) has the molecular formula C8H4F6N2 and a molecular weight of 242.12 g/mol. Its IUPAC name is 5-methyl-3-(trifluoromethyl)-1-(3,3,3-trifluoroprop-1-ynyl)pyrazole.

Molecular Properties

Compound Name5-methyl-3-(trifluoromethyl)-1-(3,3,3-trifluoroprop-1-ynyl)pyrazole
PubChem CID91266165
Molecular FormulaC8H4F6N2
Molecular Weight242.12 g/mol
Exact Mass242.03
IUPAC Name5-methyl-3-(trifluoromethyl)-1-(3,3,3-trifluoroprop-1-ynyl)pyrazole
SMILESCc1cc(C(F)(F)F)nn1C#CC(F)(F)F
InChIInChI=1S/C8H4F6N2/c1-5-4-6(8(12,13)14)15-16(5)3-2-7(9,10)11/h4H,1H3
InChIKeyVJUMRVBYPWLSCC-UHFFFAOYSA-N
XLogP2.58
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoic acid
CID 19576698
1-cyclopentyl-5-methyl-3-(trifluoromethyl)pyrazole
CID 138655272
1-(cyclohexylmethyl)-5-methyl-3-(trifluoromethyl)pyrazole
CID 70919591
CID 162577488
CID 162577488
4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 19616585
5-methyl-1-(1-methylimidazol-4-yl)-3-(trifluoromethyl)pyrazole
CID 138654988
5-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-2-(trifluoromethyl)pyridine
CID 157464435
4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine
CID 139944590
(2S)-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanehydrazide
CID 7026272
3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1,2-thiazole
CID 174731538
5-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 171315920
[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methanamine
CID 19627300

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(trifluoromethyl)-1-(3,3,3-trifluoroprop-1-ynyl)pyrazole?
The IUPAC name of 5-methyl-3-(trifluoromethyl)-1-(3,3,3-trifluoroprop-1-ynyl)pyrazole (CID 91266165) is 5-methyl-3-(trifluoromethyl)-1-(3,3,3-trifluoroprop-1-ynyl)pyrazole.
What is the SMILES notation for 5-methyl-3-(trifluoromethyl)-1-(3,3,3-trifluoroprop-1-ynyl)pyrazole?
The canonical SMILES for 5-methyl-3-(trifluoromethyl)-1-(3,3,3-trifluoroprop-1-ynyl)pyrazole is Cc1cc(C(F)(F)F)nn1C#CC(F)(F)F.
What is the InChIKey of 5-methyl-3-(trifluoromethyl)-1-(3,3,3-trifluoroprop-1-ynyl)pyrazole?
The InChIKey is VJUMRVBYPWLSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F6N2/c1-5-4-6(8(12,13)14)15-16(5)3-2-7(9,10)11/h4H,1H3.
What are the key properties of 5-methyl-3-(trifluoromethyl)-1-(3,3,3-trifluoroprop-1-ynyl)pyrazole?
5-methyl-3-(trifluoromethyl)-1-(3,3,3-trifluoroprop-1-ynyl)pyrazole has a molecular weight of 242.12 g/mol, XLogP of 2.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(trifluoromethyl)-1-(3,3,3-trifluoroprop-1-ynyl)pyrazole is sourced from PubChem (CID 91266165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).