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

C6H5F3N4 — CID 130654890

IUPAC3-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile
SMILESN#Cc1cn(CC(F)(F)F)nc1N
InChIInChI=1S/C6H5F3N4/c7-6(8,9)3-13-2-4(1-10)5(11)12-13/h2H,3H2,(H2,11,12)
InChIKeyGSQPJSNVVLQYME-UHFFFAOYSA-N
MW190.13 g/mol
LogP0.90
Rot. Bonds1

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

3-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile (PubChem CID 130654890) has the molecular formula C6H5F3N4 and a molecular weight of 190.13 g/mol. Its IUPAC name is 3-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile
PubChem CID130654890
Molecular FormulaC6H5F3N4
Molecular Weight190.13 g/mol
Exact Mass190.05
IUPAC Name3-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile
SMILESN#Cc1cn(CC(F)(F)F)nc1N
InChIInChI=1S/C6H5F3N4/c7-6(8,9)3-13-2-4(1-10)5(11)12-13/h2H,3H2,(H2,11,12)
InChIKeyGSQPJSNVVLQYME-UHFFFAOYSA-N
XLogP0.90
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.13
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile (CID 130654890) is 3-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile is N#Cc1cn(CC(F)(F)F)nc1N.
What is the InChIKey of 3-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile?
The InChIKey is GSQPJSNVVLQYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N4/c7-6(8,9)3-13-2-4(1-10)5(11)12-13/h2H,3H2,(H2,11,12).
What are the key properties of 3-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile?
3-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile has a molecular weight of 190.13 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 130654890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).