5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile

C17H16BrF3N4O — CID 129248248

IUPAC5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2)nn(C(C2CCOCC2)C(F)(F)F)c1N
InChIInChI=1S/C17H16BrF3N4O/c18-12-3-1-10(2-4-12)14-13(9-22)16(23)25(24-14)15(17(19,20)21)11-5-7-26-8-6-11/h1-4,11,15H,5-8,23H2
InChIKeyASXGPHIFNOEOJO-UHFFFAOYSA-N
MW429.24 g/mol
LogP4.30
Rot. Bonds3

About 5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile

5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile (PubChem CID 129248248) has the molecular formula C17H16BrF3N4O and a molecular weight of 429.24 g/mol. Its IUPAC name is 5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile
PubChem CID129248248
Molecular FormulaC17H16BrF3N4O
Molecular Weight429.24 g/mol
Exact Mass428.05
IUPAC Name5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2)nn(C(C2CCOCC2)C(F)(F)F)c1N
InChIInChI=1S/C17H16BrF3N4O/c18-12-3-1-10(2-4-12)14-13(9-22)16(23)25(24-14)15(17(19,20)21)11-5-7-26-8-6-11/h1-4,11,15H,5-8,23H2
InChIKeyASXGPHIFNOEOJO-UHFFFAOYSA-N
XLogP4.30
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.24
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile (CID 129248248) is 5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile is N#Cc1c(-c2ccc(Br)cc2)nn(C(C2CCOCC2)C(F)(F)F)c1N.
What is the InChIKey of 5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile?
The InChIKey is ASXGPHIFNOEOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF3N4O/c18-12-3-1-10(2-4-12)14-13(9-22)16(23)25(24-14)15(17(19,20)21)11-5-7-26-8-6-11/h1-4,11,15H,5-8,23H2.
What are the key properties of 5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile?
5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile has a molecular weight of 429.24 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-bromophenyl)-1-[2,2,2-trifluoro-1-(oxan-4-yl)ethyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 129248248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).