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

C7H7F3N4 — CID 22079581

IUPAC5-amino-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile
SMILESCc1nn(CC(F)(F)F)c(N)c1C#N
InChIInChI=1S/C7H7F3N4/c1-4-5(2-11)6(12)14(13-4)3-7(8,9)10/h3,12H2,1H3
InChIKeyKZXWVARLKJMWOS-UHFFFAOYSA-N
MW204.16 g/mol
LogP1.21
Rot. Bonds1

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

5-amino-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile (PubChem CID 22079581) has the molecular formula C7H7F3N4 and a molecular weight of 204.16 g/mol. Its IUPAC name is 5-amino-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile
PubChem CID22079581
Molecular FormulaC7H7F3N4
Molecular Weight204.16 g/mol
Exact Mass204.06
IUPAC Name5-amino-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile
SMILESCc1nn(CC(F)(F)F)c(N)c1C#N
InChIInChI=1S/C7H7F3N4/c1-4-5(2-11)6(12)14(13-4)3-7(8,9)10/h3,12H2,1H3
InChIKeyKZXWVARLKJMWOS-UHFFFAOYSA-N
XLogP1.21
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.16
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile (CID 22079581) is 5-amino-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile is Cc1nn(CC(F)(F)F)c(N)c1C#N.
What is the InChIKey of 5-amino-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile?
The InChIKey is KZXWVARLKJMWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N4/c1-4-5(2-11)6(12)14(13-4)3-7(8,9)10/h3,12H2,1H3.
What are the key properties of 5-amino-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile?
5-amino-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile has a molecular weight of 204.16 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-methyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 22079581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).