5-amino-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile

C7H4F6N4 — CID 139697476

IUPAC5-amino-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESN#Cc1c(C(F)(F)F)nn(CC(F)(F)F)c1N
InChIInChI=1S/C7H4F6N4/c8-6(9,10)2-17-5(15)3(1-14)4(16-17)7(11,12)13/h2,15H2
InChIKeyVUTPRDYSNAMYIR-UHFFFAOYSA-N
MW258.12 g/mol
LogP1.92
Rot. Bonds1

About 5-amino-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile

5-amino-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 139697476) has the molecular formula C7H4F6N4 and a molecular weight of 258.12 g/mol. Its IUPAC name is 5-amino-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID139697476
Molecular FormulaC7H4F6N4
Molecular Weight258.12 g/mol
Exact Mass258.03
IUPAC Name5-amino-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESN#Cc1c(C(F)(F)F)nn(CC(F)(F)F)c1N
InChIInChI=1S/C7H4F6N4/c8-6(9,10)2-17-5(15)3(1-14)4(16-17)7(11,12)13/h2,15H2
InChIKeyVUTPRDYSNAMYIR-UHFFFAOYSA-N
XLogP1.92
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-5-(4-methylpiperazino)-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 3796126
5-amino-1,3-dimethyl-1H-pyrazole-4-carbonitrile
CID 219870
3-amino-1,5-dimethyl-1H-pyrazole-4-carbonitrile
CID 22222305
1,4-dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-amine
CID 33783361
3-Amino-1-methylpyrazole-4,5-dicarbonitrile
CID 5231924
5-Amino-1-methylpyrazole-3,4-dicarbonitrile
CID 21724028
5-Amino-1-cyclohexyl-3-methyl-1H-pyrazole-4-carbonitrile
CID 799242
5-hydrazinyl-1,3-dimethyl-1H-pyrazole-4-carbonitrile
CID 63758871
5-Amino-1-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 18993710
5-Amino-1-cyclopentyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 19432753
5-Amino-3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carbonitrile
CID 22079581
5-Amino-1-cyclohexyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 67717841

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 139697476) is 5-amino-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is N#Cc1c(C(F)(F)F)nn(CC(F)(F)F)c1N.
What is the InChIKey of 5-amino-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is VUTPRDYSNAMYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4F6N4/c8-6(9,10)2-17-5(15)3(1-14)4(16-17)7(11,12)13/h2,15H2.
What are the key properties of 5-amino-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
5-amino-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 258.12 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 139697476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).