5-amino-3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile

C12H8BrF3N4 — CID 126697575

IUPAC5-amino-3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2)nn(CC(F)(F)F)c1N
InChIInChI=1S/C12H8BrF3N4/c13-8-3-1-7(2-4-8)10-9(5-17)11(18)20(19-10)6-12(14,15)16/h1-4H,6,18H2
InChIKeyGUWPDDNKPHEUFT-UHFFFAOYSA-N
MW345.12 g/mol
LogP3.33
Rot. Bonds2

About 5-amino-3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile

5-amino-3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile (PubChem CID 126697575) has the molecular formula C12H8BrF3N4 and a molecular weight of 345.12 g/mol. Its IUPAC name is 5-amino-3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile
PubChem CID126697575
Molecular FormulaC12H8BrF3N4
Molecular Weight345.12 g/mol
Exact Mass343.99
IUPAC Name5-amino-3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2)nn(CC(F)(F)F)c1N
InChIInChI=1S/C12H8BrF3N4/c13-8-3-1-7(2-4-8)10-9(5-17)11(18)20(19-10)6-12(14,15)16/h1-4H,6,18H2
InChIKeyGUWPDDNKPHEUFT-UHFFFAOYSA-N
XLogP3.33
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.12
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile (CID 126697575) is 5-amino-3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile is N#Cc1c(-c2ccc(Br)cc2)nn(CC(F)(F)F)c1N.
What is the InChIKey of 5-amino-3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile?
The InChIKey is GUWPDDNKPHEUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N4/c13-8-3-1-7(2-4-8)10-9(5-17)11(18)20(19-10)6-12(14,15)16/h1-4H,6,18H2.
What are the key properties of 5-amino-3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile?
5-amino-3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile has a molecular weight of 345.12 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-bromophenyl)-1-(2,2,2-trifluoroethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 126697575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).