3-amino-5-bromo-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylbenzamide

C13H15BrN4O — CID 107872220

IUPAC3-amino-5-bromo-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylbenzamide
SMILESCc1n[nH]c(C)c1NC(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C13H15BrN4O/c1-6-10(4-9(14)5-11(6)15)13(19)16-12-7(2)17-18-8(12)3/h4-5H,15H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyQXVVOPQUPTZBIY-UHFFFAOYSA-N
MW323.19 g/mol
LogP2.93
Rot. Bonds2

About 3-amino-5-bromo-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylbenzamide

3-amino-5-bromo-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylbenzamide (PubChem CID 107872220) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 3-amino-5-bromo-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylbenzamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylbenzamide
PubChem CID107872220
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name3-amino-5-bromo-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylbenzamide
SMILESCc1n[nH]c(C)c1NC(=O)c1cc(Br)cc(N)c1C
InChIInChI=1S/C13H15BrN4O/c1-6-10(4-9(14)5-11(6)15)13(19)16-12-7(2)17-18-8(12)3/h4-5H,15H2,1-3H3,(H,16,19)(H,17,18)
InChIKeyQXVVOPQUPTZBIY-UHFFFAOYSA-N
XLogP2.93
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(3,5-dimethyl-1H-pyrazol-4-yl)-5-fluorobenzamide
CID 43547708
2,4-diamino-N-(3,5-dimethyl-1H-pyrazol-4-yl)benzamide
CID 61092674
3-amino-5-bromo-N-(2,6-dimethylphenyl)-2-methylbenzamide
CID 107872047
3-amino-5-bromo-N-(2,6-dibromophenyl)-2-methylbenzamide
CID 107873304
3-amino-5-bromo-N-(4,6-dimethylpyrimidin-2-yl)-2-methylbenzamide
CID 107872119
3-bromo-5-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)benzamide
CID 113286216
3-amino-5-bromo-N-(4-fluorophenyl)-2-methylbenzamide
CID 107872023
3-amino-5-bromo-N-(2-bromo-5-methylphenyl)-2-methylbenzamide
CID 107873022
3,5-dibromo-2-[(3,5-dimethyl-1H-pyrazole-4-carbonyl)amino]benzoic acid
CID 63111891
3-amino-5-bromo-N-(2-chloro-6-methylphenyl)-2-methylbenzamide
CID 107872903
3-amino-5-bromo-N-(3,5-dichlorophenyl)-2-methylbenzamide
CID 107872101
3-amino-5-bromo-N-(3-hydroxyphenyl)-2-methylbenzamide
CID 107872490

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylbenzamide?
The IUPAC name of 3-amino-5-bromo-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylbenzamide (CID 107872220) is 3-amino-5-bromo-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylbenzamide.
What is the SMILES notation for 3-amino-5-bromo-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylbenzamide?
The canonical SMILES for 3-amino-5-bromo-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylbenzamide is Cc1n[nH]c(C)c1NC(=O)c1cc(Br)cc(N)c1C.
What is the InChIKey of 3-amino-5-bromo-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylbenzamide?
The InChIKey is QXVVOPQUPTZBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-6-10(4-9(14)5-11(6)15)13(19)16-12-7(2)17-18-8(12)3/h4-5H,15H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of 3-amino-5-bromo-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylbenzamide?
3-amino-5-bromo-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylbenzamide has a molecular weight of 323.19 g/mol, XLogP of 2.93, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-methylbenzamide is sourced from PubChem (CID 107872220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).