5-amino-4-bromo-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile

C12H4BrClF4N4O — CID 18691528

IUPAC5-amino-4-bromo-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2cc3c(cc2Cl)C(F)(F)OC3(F)F)c(N)c1Br
InChIInChI=1S/C12H4BrClF4N4O/c13-9-7(3-19)21-22(10(9)20)8-2-5-4(1-6(8)14)11(15,16)23-12(5,17)18/h1-2H,20H2
InChIKeyIAJGMWJDTPDYRW-UHFFFAOYSA-N
MW411.54 g/mol
LogP3.87
Rot. Bonds1

About 5-amino-4-bromo-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile

5-amino-4-bromo-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile (PubChem CID 18691528) has the molecular formula C12H4BrClF4N4O and a molecular weight of 411.54 g/mol. Its IUPAC name is 5-amino-4-bromo-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-4-bromo-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile
PubChem CID18691528
Molecular FormulaC12H4BrClF4N4O
Molecular Weight411.54 g/mol
Exact Mass409.92
IUPAC Name5-amino-4-bromo-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile
SMILESN#Cc1nn(-c2cc3c(cc2Cl)C(F)(F)OC3(F)F)c(N)c1Br
InChIInChI=1S/C12H4BrClF4N4O/c13-9-7(3-19)21-22(10(9)20)8-2-5-4(1-6(8)14)11(15,16)23-12(5,17)18/h1-2H,20H2
InChIKeyIAJGMWJDTPDYRW-UHFFFAOYSA-N
XLogP3.87
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-amino-4-bromo-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-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-4-bromo-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile?
The IUPAC name of 5-amino-4-bromo-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile (CID 18691528) is 5-amino-4-bromo-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-4-bromo-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-4-bromo-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile is N#Cc1nn(-c2cc3c(cc2Cl)C(F)(F)OC3(F)F)c(N)c1Br.
What is the InChIKey of 5-amino-4-bromo-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile?
The InChIKey is IAJGMWJDTPDYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4BrClF4N4O/c13-9-7(3-19)21-22(10(9)20)8-2-5-4(1-6(8)14)11(15,16)23-12(5,17)18/h1-2H,20H2.
What are the key properties of 5-amino-4-bromo-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile?
5-amino-4-bromo-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile has a molecular weight of 411.54 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-1-(6-chloro-1,1,3,3-tetrafluoro-2-benzofuran-5-yl)pyrazole-3-carbonitrile is sourced from PubChem (CID 18691528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).