5-amino-1-butan-2-yl-3-(3,3,3-trifluoropropylamino)pyrazole-4-carbonitrile

C11H16F3N5 — CID 102796157

IUPAC5-amino-1-butan-2-yl-3-(3,3,3-trifluoropropylamino)pyrazole-4-carbonitrile
SMILESCCC(C)n1nc(NCCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C11H16F3N5/c1-3-7(2)19-9(16)8(6-15)10(18-19)17-5-4-11(12,13)14/h7H,3-5,16H2,1-2H3,(H,17,18)
InChIKeyCTLDIYIXMXCRIV-UHFFFAOYSA-N
MW275.28 g/mol
LogP2.67
Rot. Bonds5

About 5-amino-1-butan-2-yl-3-(3,3,3-trifluoropropylamino)pyrazole-4-carbonitrile

5-amino-1-butan-2-yl-3-(3,3,3-trifluoropropylamino)pyrazole-4-carbonitrile (PubChem CID 102796157) has the molecular formula C11H16F3N5 and a molecular weight of 275.28 g/mol. Its IUPAC name is 5-amino-1-butan-2-yl-3-(3,3,3-trifluoropropylamino)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-butan-2-yl-3-(3,3,3-trifluoropropylamino)pyrazole-4-carbonitrile
PubChem CID102796157
Molecular FormulaC11H16F3N5
Molecular Weight275.28 g/mol
Exact Mass275.14
IUPAC Name5-amino-1-butan-2-yl-3-(3,3,3-trifluoropropylamino)pyrazole-4-carbonitrile
SMILESCCC(C)n1nc(NCCC(F)(F)F)c(C#N)c1N
InChIInChI=1S/C11H16F3N5/c1-3-7(2)19-9(16)8(6-15)10(18-19)17-5-4-11(12,13)14/h7H,3-5,16H2,1-2H3,(H,17,18)
InChIKeyCTLDIYIXMXCRIV-UHFFFAOYSA-N
XLogP2.67
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-amino-1-(1-cyclopropylethyl)-3-(3,3,3-trifluoropropylamino)pyrazole-4-carbonitrile
CID 102796212
5-amino-1-tert-butyl-3-(3,3,3-trifluoropropylamino)pyrazole-4-carbonitrile
CID 102795650
5-amino-1-pentan-3-yl-3-(propylamino)pyrazole-4-carbonitrile
CID 102796194
5-amino-1-butan-2-yl-3-[methyl(3,3,3-trifluoropropyl)amino]pyrazole-4-carbonitrile
CID 102796156
5-amino-1-butan-2-yl-3-pyrrolidin-1-ylpyrazole-4-carbonitrile
CID 102796158
tert-butyl N-[2-[(5-amino-4-cyano-1-propan-2-ylpyrazol-3-yl)amino]ethyl]carbamate
CID 102795954
5-amino-1-(1,3-thiazol-2-yl)-3-(3,3,3-trifluoropropylamino)pyrazole-4-carbonitrile
CID 102796825
methyl 5-amino-1-butan-2-yl-3-(2,2,2-trifluoroethylamino)pyrazole-4-carboxylate
CID 102808835
5-amino-1-tert-butyl-3-(ethylamino)pyrazole-4-carbonitrile
CID 102795655
5-amino-1-butan-2-yl-3-[(4-fluorophenyl)methyl]pyrazole-4-carbonitrile
CID 133190163
5-amino-1-propyl-3-(propylamino)pyrazole-4-carbonitrile
CID 102796033
5-amino-3-benzyl-1-[(2S)-butan-2-yl]pyrazole-4-carbonitrile
CID 100762712

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-butan-2-yl-3-(3,3,3-trifluoropropylamino)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-butan-2-yl-3-(3,3,3-trifluoropropylamino)pyrazole-4-carbonitrile (CID 102796157) is 5-amino-1-butan-2-yl-3-(3,3,3-trifluoropropylamino)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-butan-2-yl-3-(3,3,3-trifluoropropylamino)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-butan-2-yl-3-(3,3,3-trifluoropropylamino)pyrazole-4-carbonitrile is CCC(C)n1nc(NCCC(F)(F)F)c(C#N)c1N.
What is the InChIKey of 5-amino-1-butan-2-yl-3-(3,3,3-trifluoropropylamino)pyrazole-4-carbonitrile?
The InChIKey is CTLDIYIXMXCRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N5/c1-3-7(2)19-9(16)8(6-15)10(18-19)17-5-4-11(12,13)14/h7H,3-5,16H2,1-2H3,(H,17,18).
What are the key properties of 5-amino-1-butan-2-yl-3-(3,3,3-trifluoropropylamino)pyrazole-4-carbonitrile?
5-amino-1-butan-2-yl-3-(3,3,3-trifluoropropylamino)pyrazole-4-carbonitrile has a molecular weight of 275.28 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-butan-2-yl-3-(3,3,3-trifluoropropylamino)pyrazole-4-carbonitrile is sourced from PubChem (CID 102796157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).