5-amino-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbonitrile

C8H9F3N4 — CID 100762268

IUPAC5-amino-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCC(C)n1nc(C(F)(F)F)c(C#N)c1N
InChIInChI=1S/C8H9F3N4/c1-4(2)15-7(13)5(3-12)6(14-15)8(9,10)11/h4H,13H2,1-2H3
InChIKeyBVGKIYKEACIEAY-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.94
Rot. Bonds1

About 5-amino-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbonitrile

5-amino-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 100762268) has the molecular formula C8H9F3N4 and a molecular weight of 218.18 g/mol. Its IUPAC name is 5-amino-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID100762268
Molecular FormulaC8H9F3N4
Molecular Weight218.18 g/mol
Exact Mass218.08
IUPAC Name5-amino-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCC(C)n1nc(C(F)(F)F)c(C#N)c1N
InChIInChI=1S/C8H9F3N4/c1-4(2)15-7(13)5(3-12)6(14-15)8(9,10)11/h4H,13H2,1-2H3
InChIKeyBVGKIYKEACIEAY-UHFFFAOYSA-N
XLogP1.94
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 100762268) is 5-amino-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbonitrile is CC(C)n1nc(C(F)(F)F)c(C#N)c1N.
What is the InChIKey of 5-amino-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is BVGKIYKEACIEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4/c1-4(2)15-7(13)5(3-12)6(14-15)8(9,10)11/h4H,13H2,1-2H3.
What are the key properties of 5-amino-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
5-amino-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 218.18 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 100762268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).