2-amino-5-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide

C13H15BrN4O — CID 112670930

IUPAC2-amino-5-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide
SMILESCc1nn(C)cc1CNC(=O)c1cc(Br)ccc1N
InChIInChI=1S/C13H15BrN4O/c1-8-9(7-18(2)17-8)6-16-13(19)11-5-10(14)3-4-12(11)15/h3-5,7H,6,15H2,1-2H3,(H,16,19)
InChIKeyHMVXRQFTKPDCFL-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.00
Rot. Bonds3

About 2-amino-5-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide

2-amino-5-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide (PubChem CID 112670930) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 2-amino-5-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2-amino-5-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide
PubChem CID112670930
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name2-amino-5-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide
SMILESCc1nn(C)cc1CNC(=O)c1cc(Br)ccc1N
InChIInChI=1S/C13H15BrN4O/c1-8-9(7-18(2)17-8)6-16-13(19)11-5-10(14)3-4-12(11)15/h3-5,7H,6,15H2,1-2H3,(H,16,19)
InChIKeyHMVXRQFTKPDCFL-UHFFFAOYSA-N
XLogP2.00
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-hydroxybenzamide
CID 107075896
2-amino-4-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide
CID 112668155
2-amino-4-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]benzamide
CID 115989913
2,5-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]thiophene-3-carboxamide
CID 104920731
2-amino-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methylbenzamide
CID 115988916
5-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 112671836
4-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-pyrrole-2-carboxamide
CID 112669921
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-hydroxy-4-methylbenzamide
CID 112670100
2-[(1,3-dimethylpyrazol-4-yl)methylcarbamoyl]benzoic acid
CID 115989224
2-(2-aminophenyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide
CID 112668170
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluorobenzamide
CID 112668766
5-amino-N-[(1,3-dimethylpyrazol-4-yl)methyl]-1H-pyrazole-4-carboxamide
CID 112671835

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide?
The IUPAC name of 2-amino-5-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide (CID 112670930) is 2-amino-5-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 2-amino-5-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 2-amino-5-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide is Cc1nn(C)cc1CNC(=O)c1cc(Br)ccc1N.
What is the InChIKey of 2-amino-5-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide?
The InChIKey is HMVXRQFTKPDCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-8-9(7-18(2)17-8)6-16-13(19)11-5-10(14)3-4-12(11)15/h3-5,7H,6,15H2,1-2H3,(H,16,19).
What are the key properties of 2-amino-5-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide?
2-amino-5-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide has a molecular weight of 323.19 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]benzamide is sourced from PubChem (CID 112670930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).