5-amino-1-tert-butyl-3-(trifluoromethyl)pyrazole-4-carbonitrile

C9H11F3N4 — CID 100763218

IUPAC5-amino-1-tert-butyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCC(C)(C)n1nc(C(F)(F)F)c(C#N)c1N
InChIInChI=1S/C9H11F3N4/c1-8(2,3)16-7(14)5(4-13)6(15-16)9(10,11)12/h14H2,1-3H3
InChIKeyCLXMMYJIXCNAIA-UHFFFAOYSA-N
MW232.21 g/mol
LogP2.11
Rot. Bonds

About 5-amino-1-tert-butyl-3-(trifluoromethyl)pyrazole-4-carbonitrile

5-amino-1-tert-butyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 100763218) has the molecular formula C9H11F3N4 and a molecular weight of 232.21 g/mol. Its IUPAC name is 5-amino-1-tert-butyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-tert-butyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID100763218
Molecular FormulaC9H11F3N4
Molecular Weight232.21 g/mol
Exact Mass232.09
IUPAC Name5-amino-1-tert-butyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCC(C)(C)n1nc(C(F)(F)F)c(C#N)c1N
InChIInChI=1S/C9H11F3N4/c1-8(2,3)16-7(14)5(4-13)6(15-16)9(10,11)12/h14H2,1-3H3
InChIKeyCLXMMYJIXCNAIA-UHFFFAOYSA-N
XLogP2.11
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
5-Amino-1-methylpyrazole-3,4-dicarbonitrile
CID 21724028
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
5-Amino-1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 85701622
5-Amino-1-propan-2-yl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 100762268
5-Amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 100763031
2-Ethyl-4-methyl-5-(trifluoromethyl)pyrazol-3-amine
CID 118153032

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-tert-butyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-tert-butyl-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 100763218) is 5-amino-1-tert-butyl-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-tert-butyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-tert-butyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is CC(C)(C)n1nc(C(F)(F)F)c(C#N)c1N.
What is the InChIKey of 5-amino-1-tert-butyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is CLXMMYJIXCNAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4/c1-8(2,3)16-7(14)5(4-13)6(15-16)9(10,11)12/h14H2,1-3H3.
What are the key properties of 5-amino-1-tert-butyl-3-(trifluoromethyl)pyrazole-4-carbonitrile?
5-amino-1-tert-butyl-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 232.21 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-tert-butyl-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 100763218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).