5-amino-1-[(4-bromophenyl)methyl]-4-cyanopyrazole-3-carboxylic acid

C12H9BrN4O2 — CID 82589897

IUPAC5-amino-1-[(4-bromophenyl)methyl]-4-cyanopyrazole-3-carboxylic acid
SMILESN#Cc1c(C(=O)O)nn(Cc2ccc(Br)cc2)c1N
InChIInChI=1S/C12H9BrN4O2/c13-8-3-1-7(2-4-8)6-17-11(15)9(5-14)10(16-17)12(18)19/h1-4H,6,15H2,(H,18,19)
InChIKeyJFQXCDGNUICKFL-UHFFFAOYSA-N
MW321.13 g/mol
LogP1.85
Rot. Bonds3

About 5-amino-1-[(4-bromophenyl)methyl]-4-cyanopyrazole-3-carboxylic acid

5-amino-1-[(4-bromophenyl)methyl]-4-cyanopyrazole-3-carboxylic acid (PubChem CID 82589897) has the molecular formula C12H9BrN4O2 and a molecular weight of 321.13 g/mol. Its IUPAC name is 5-amino-1-[(4-bromophenyl)methyl]-4-cyanopyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-amino-1-[(4-bromophenyl)methyl]-4-cyanopyrazole-3-carboxylic acid
PubChem CID82589897
Molecular FormulaC12H9BrN4O2
Molecular Weight321.13 g/mol
Exact Mass319.99
IUPAC Name5-amino-1-[(4-bromophenyl)methyl]-4-cyanopyrazole-3-carboxylic acid
SMILESN#Cc1c(C(=O)O)nn(Cc2ccc(Br)cc2)c1N
InChIInChI=1S/C12H9BrN4O2/c13-8-3-1-7(2-4-8)6-17-11(15)9(5-14)10(16-17)12(18)19/h1-4H,6,15H2,(H,18,19)
InChIKeyJFQXCDGNUICKFL-UHFFFAOYSA-N
XLogP1.85
TPSA104.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[(4-bromophenyl)methyl]-4-cyanopyrazole-3-carboxylic acid?
The IUPAC name of 5-amino-1-[(4-bromophenyl)methyl]-4-cyanopyrazole-3-carboxylic acid (CID 82589897) is 5-amino-1-[(4-bromophenyl)methyl]-4-cyanopyrazole-3-carboxylic acid.
What is the SMILES notation for 5-amino-1-[(4-bromophenyl)methyl]-4-cyanopyrazole-3-carboxylic acid?
The canonical SMILES for 5-amino-1-[(4-bromophenyl)methyl]-4-cyanopyrazole-3-carboxylic acid is N#Cc1c(C(=O)O)nn(Cc2ccc(Br)cc2)c1N.
What is the InChIKey of 5-amino-1-[(4-bromophenyl)methyl]-4-cyanopyrazole-3-carboxylic acid?
The InChIKey is JFQXCDGNUICKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O2/c13-8-3-1-7(2-4-8)6-17-11(15)9(5-14)10(16-17)12(18)19/h1-4H,6,15H2,(H,18,19).
What are the key properties of 5-amino-1-[(4-bromophenyl)methyl]-4-cyanopyrazole-3-carboxylic acid?
5-amino-1-[(4-bromophenyl)methyl]-4-cyanopyrazole-3-carboxylic acid has a molecular weight of 321.13 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[(4-bromophenyl)methyl]-4-cyanopyrazole-3-carboxylic acid is sourced from PubChem (CID 82589897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).