5-[(4-bromo-2-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid

C13H11BrN4O2 — CID 116631450

IUPAC5-[(4-bromo-2-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNc1ccc(Br)cc1C#N
InChIInChI=1S/C13H11BrN4O2/c1-18-12(10(6-17-18)13(19)20)7-16-11-3-2-9(14)4-8(11)5-15/h2-4,6,16H,7H2,1H3,(H,19,20)
InChIKeyXYYWSQODAJJSIW-UHFFFAOYSA-N
MW335.16 g/mol
LogP2.36
Rot. Bonds4

About 5-[(4-bromo-2-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid

5-[(4-bromo-2-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 116631450) has the molecular formula C13H11BrN4O2 and a molecular weight of 335.16 g/mol. Its IUPAC name is 5-[(4-bromo-2-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromo-2-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID116631450
Molecular FormulaC13H11BrN4O2
Molecular Weight335.16 g/mol
Exact Mass334.01
IUPAC Name5-[(4-bromo-2-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNc1ccc(Br)cc1C#N
InChIInChI=1S/C13H11BrN4O2/c1-18-12(10(6-17-18)13(19)20)7-16-11-3-2-9(14)4-8(11)5-15/h2-4,6,16H,7H2,1H3,(H,19,20)
InChIKeyXYYWSQODAJJSIW-UHFFFAOYSA-N
XLogP2.36
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-bromo-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630591
5-[(4-cyano-2-methoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631557
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-5-bromobenzonitrile
CID 114894110
5-[(3-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630638
5-bromo-2-[(2-methyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
CID 82708106
5-[(2,4-dimethoxyanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630563
5-[(4-chloro-2-iodoanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 107635370
5-[(2-bromo-3-chloroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 103479174
5-[(5-chloro-2-fluoroanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630778
5-[(4-bromo-5-fluoro-2-methylanilino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631673
5-bromo-2-[(3-ethyl-1-methylpyrazol-5-yl)methylamino]benzonitrile
CID 82708772
2-[(5-amino-1-methylpyrazol-4-yl)methylamino]-4-bromobenzonitrile
CID 114905636

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(4-bromo-2-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid (CID 116631450) is 5-[(4-bromo-2-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-bromo-2-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-bromo-2-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CNc1ccc(Br)cc1C#N.
What is the InChIKey of 5-[(4-bromo-2-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is XYYWSQODAJJSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O2/c1-18-12(10(6-17-18)13(19)20)7-16-11-3-2-9(14)4-8(11)5-15/h2-4,6,16H,7H2,1H3,(H,19,20).
What are the key properties of 5-[(4-bromo-2-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid?
5-[(4-bromo-2-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 335.16 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-cyanoanilino)methyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 116631450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).