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

C9H11F3N4 — CID 100763031

IUPAC5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCC(C)Cn1nc(C(F)(F)F)c(C#N)c1N
InChIInChI=1S/C9H11F3N4/c1-5(2)4-16-8(14)6(3-13)7(15-16)9(10,11)12/h5H,4,14H2,1-2H3
InChIKeyVMSQVIAPTCKQOX-UHFFFAOYSA-N
MW232.21 g/mol
LogP2.01
Rot. Bonds2

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

5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (PubChem CID 100763031) has the molecular formula C9H11F3N4 and a molecular weight of 232.21 g/mol. Its IUPAC name is 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
PubChem CID100763031
Molecular FormulaC9H11F3N4
Molecular Weight232.21 g/mol
Exact Mass232.09
IUPAC Name5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile
SMILESCC(C)Cn1nc(C(F)(F)F)c(C#N)c1N
InChIInChI=1S/C9H11F3N4/c1-5(2)4-16-8(14)6(3-13)7(15-16)9(10,11)12/h5H,4,14H2,1-2H3
InChIKeyVMSQVIAPTCKQOX-UHFFFAOYSA-N
XLogP2.01
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile (CID 100763031) is 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is CC(C)Cn1nc(C(F)(F)F)c(C#N)c1N.
What is the InChIKey of 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
The InChIKey is VMSQVIAPTCKQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N4/c1-5(2)4-16-8(14)6(3-13)7(15-16)9(10,11)12/h5H,4,14H2,1-2H3.
What are the key properties of 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile?
5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile has a molecular weight of 232.21 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2-methylpropyl)-3-(trifluoromethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 100763031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).