5-amino-1-methyl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile

C7H8F3N5 — CID 102795425

IUPAC5-amino-1-methyl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile
SMILESCn1nc(NCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C7H8F3N5/c1-15-5(12)4(2-11)6(14-15)13-3-7(8,9)10/h3,12H2,1H3,(H,13,14)
InChIKeyDRIGAQIWOIXVOO-UHFFFAOYSA-N
MW219.17 g/mol
LogP0.85
Rot. Bonds2

About 5-amino-1-methyl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile

5-amino-1-methyl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile (PubChem CID 102795425) has the molecular formula C7H8F3N5 and a molecular weight of 219.17 g/mol. Its IUPAC name is 5-amino-1-methyl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-methyl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile
PubChem CID102795425
Molecular FormulaC7H8F3N5
Molecular Weight219.17 g/mol
Exact Mass219.07
IUPAC Name5-amino-1-methyl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile
SMILESCn1nc(NCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C7H8F3N5/c1-15-5(12)4(2-11)6(14-15)13-3-7(8,9)10/h3,12H2,1H3,(H,13,14)
InChIKeyDRIGAQIWOIXVOO-UHFFFAOYSA-N
XLogP0.85
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.17
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-methyl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-methyl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile (CID 102795425) is 5-amino-1-methyl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-methyl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-methyl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile is Cn1nc(NCC(F)(F)F)c(C#N)c1N.
What is the InChIKey of 5-amino-1-methyl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile?
The InChIKey is DRIGAQIWOIXVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N5/c1-15-5(12)4(2-11)6(14-15)13-3-7(8,9)10/h3,12H2,1H3,(H,13,14).
What are the key properties of 5-amino-1-methyl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile?
5-amino-1-methyl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile has a molecular weight of 219.17 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-methyl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carbonitrile is sourced from PubChem (CID 102795425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).