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

C8H9F3N4 — CID 170284746

IUPAC3-amino-5-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile
SMILESCc1c(C#N)c(N)nn1C(C)C(F)(F)F
InChIInChI=1S/C8H9F3N4/c1-4-6(3-12)7(13)14-15(4)5(2)8(9,10)11/h5H,1-2H3,(H2,13,14)
InChIKeyZAAPIKJAWOVGJF-UHFFFAOYSA-N
MW218.18 g/mol
LogP1.77
Rot. Bonds1

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

3-amino-5-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile (PubChem CID 170284746) has the molecular formula C8H9F3N4 and a molecular weight of 218.18 g/mol. Its IUPAC name is 3-amino-5-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile
PubChem CID170284746
Molecular FormulaC8H9F3N4
Molecular Weight218.18 g/mol
Exact Mass218.08
IUPAC Name3-amino-5-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile
SMILESCc1c(C#N)c(N)nn1C(C)C(F)(F)F
InChIInChI=1S/C8H9F3N4/c1-4-6(3-12)7(13)14-15(4)5(2)8(9,10)11/h5H,1-2H3,(H2,13,14)
InChIKeyZAAPIKJAWOVGJF-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile (CID 170284746) is 3-amino-5-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile is Cc1c(C#N)c(N)nn1C(C)C(F)(F)F.
What is the InChIKey of 3-amino-5-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile?
The InChIKey is ZAAPIKJAWOVGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N4/c1-4-6(3-12)7(13)14-15(4)5(2)8(9,10)11/h5H,1-2H3,(H2,13,14).
What are the key properties of 3-amino-5-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile?
3-amino-5-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile has a molecular weight of 218.18 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methyl-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 170284746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).