5-amino-3-(4-bromophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile

C15H15BrN4O — CID 90075611

IUPAC5-amino-3-(4-bromophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2)nn(C2CCOCC2)c1N
InChIInChI=1S/C15H15BrN4O/c16-11-3-1-10(2-4-11)14-13(9-17)15(18)20(19-14)12-5-7-21-8-6-12/h1-4,12H,5-8,18H2
InChIKeyIFHAJGAWMYSLJO-UHFFFAOYSA-N
MW347.22 g/mol
LogP3.12
Rot. Bonds2

About 5-amino-3-(4-bromophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile

5-amino-3-(4-bromophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile (PubChem CID 90075611) has the molecular formula C15H15BrN4O and a molecular weight of 347.22 g/mol. Its IUPAC name is 5-amino-3-(4-bromophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-bromophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile
PubChem CID90075611
Molecular FormulaC15H15BrN4O
Molecular Weight347.22 g/mol
Exact Mass346.04
IUPAC Name5-amino-3-(4-bromophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile
SMILESN#Cc1c(-c2ccc(Br)cc2)nn(C2CCOCC2)c1N
InChIInChI=1S/C15H15BrN4O/c16-11-3-1-10(2-4-11)14-13(9-17)15(18)20(19-14)12-5-7-21-8-6-12/h1-4,12H,5-8,18H2
InChIKeyIFHAJGAWMYSLJO-UHFFFAOYSA-N
XLogP3.12
TPSA76.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 53.12
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-(oxan-4-yl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(4-bromophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile (CID 90075611) is 5-amino-3-(4-bromophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-bromophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(4-bromophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile is N#Cc1c(-c2ccc(Br)cc2)nn(C2CCOCC2)c1N.
What is the InChIKey of 5-amino-3-(4-bromophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile?
The InChIKey is IFHAJGAWMYSLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O/c16-11-3-1-10(2-4-11)14-13(9-17)15(18)20(19-14)12-5-7-21-8-6-12/h1-4,12H,5-8,18H2.
What are the key properties of 5-amino-3-(4-bromophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile?
5-amino-3-(4-bromophenyl)-1-(oxan-4-yl)pyrazole-4-carbonitrile has a molecular weight of 347.22 g/mol, XLogP of 3.12, 2 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-(oxan-4-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 90075611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).