5-amino-1-butan-2-yl-3-[methyl(3,3,3-trifluoropropyl)amino]pyrazole-4-carbonitrile

C12H18F3N5 — CID 102796156

IUPAC5-amino-1-butan-2-yl-3-[methyl(3,3,3-trifluoropropyl)amino]pyrazole-4-carbonitrile
SMILESCCC(C)n1nc(N(C)CCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C12H18F3N5/c1-4-8(2)20-10(17)9(7-16)11(18-20)19(3)6-5-12(13,14)15/h8H,4-6,17H2,1-3H3
InChIKeySIOZOPUDDOWYTI-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.70
Rot. Bonds5

About 5-amino-1-butan-2-yl-3-[methyl(3,3,3-trifluoropropyl)amino]pyrazole-4-carbonitrile

5-amino-1-butan-2-yl-3-[methyl(3,3,3-trifluoropropyl)amino]pyrazole-4-carbonitrile (PubChem CID 102796156) has the molecular formula C12H18F3N5 and a molecular weight of 289.31 g/mol. Its IUPAC name is 5-amino-1-butan-2-yl-3-[methyl(3,3,3-trifluoropropyl)amino]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-butan-2-yl-3-[methyl(3,3,3-trifluoropropyl)amino]pyrazole-4-carbonitrile
PubChem CID102796156
Molecular FormulaC12H18F3N5
Molecular Weight289.31 g/mol
Exact Mass289.15
IUPAC Name5-amino-1-butan-2-yl-3-[methyl(3,3,3-trifluoropropyl)amino]pyrazole-4-carbonitrile
SMILESCCC(C)n1nc(N(C)CCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C12H18F3N5/c1-4-8(2)20-10(17)9(7-16)11(18-20)19(3)6-5-12(13,14)15/h8H,4-6,17H2,1-3H3
InChIKeySIOZOPUDDOWYTI-UHFFFAOYSA-N
XLogP2.70
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-amino-1-butan-2-yl-3-[methyl(3,3,3-trifluoropropyl)amino]pyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-butan-2-yl-3-[methyl(3,3,3-trifluoropropyl)amino]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-butan-2-yl-3-[methyl(3,3,3-trifluoropropyl)amino]pyrazole-4-carbonitrile (CID 102796156) is 5-amino-1-butan-2-yl-3-[methyl(3,3,3-trifluoropropyl)amino]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-butan-2-yl-3-[methyl(3,3,3-trifluoropropyl)amino]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-butan-2-yl-3-[methyl(3,3,3-trifluoropropyl)amino]pyrazole-4-carbonitrile is CCC(C)n1nc(N(C)CCC(F)(F)F)c(C#N)c1N.
What is the InChIKey of 5-amino-1-butan-2-yl-3-[methyl(3,3,3-trifluoropropyl)amino]pyrazole-4-carbonitrile?
The InChIKey is SIOZOPUDDOWYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5/c1-4-8(2)20-10(17)9(7-16)11(18-20)19(3)6-5-12(13,14)15/h8H,4-6,17H2,1-3H3.
What are the key properties of 5-amino-1-butan-2-yl-3-[methyl(3,3,3-trifluoropropyl)amino]pyrazole-4-carbonitrile?
5-amino-1-butan-2-yl-3-[methyl(3,3,3-trifluoropropyl)amino]pyrazole-4-carbonitrile has a molecular weight of 289.31 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-butan-2-yl-3-[methyl(3,3,3-trifluoropropyl)amino]pyrazole-4-carbonitrile is sourced from PubChem (CID 102796156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).