2-amino-4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide

C12H13BrN4O — CID 79723302

IUPAC2-amino-4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide
SMILESCN(Cc1cn[nH]c1)C(=O)c1ccc(Br)cc1N
InChIInChI=1S/C12H13BrN4O/c1-17(7-8-5-15-16-6-8)12(18)10-3-2-9(13)4-11(10)14/h2-6H,7,14H2,1H3,(H,15,16)
InChIKeyKLYTUXVUXPLLFX-UHFFFAOYSA-N
MW309.17 g/mol
LogP2.03
Rot. Bonds3

About 2-amino-4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide

2-amino-4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide (PubChem CID 79723302) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is 2-amino-4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide.

Molecular Properties

Compound Name2-amino-4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide
PubChem CID79723302
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name2-amino-4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide
SMILESCN(Cc1cn[nH]c1)C(=O)c1ccc(Br)cc1N
InChIInChI=1S/C12H13BrN4O/c1-17(7-8-5-15-16-6-8)12(18)10-3-2-9(13)4-11(10)14/h2-6H,7,14H2,1H3,(H,15,16)
InChIKeyKLYTUXVUXPLLFX-UHFFFAOYSA-N
XLogP2.03
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-hydroxy-N-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 107676711
2-amino-3-chloro-N-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 113331776
2-amino-N-[(4-bromophenyl)methyl]-4-chloro-N-methylbenzamide
CID 61118172
2-amino-4-bromo-N-(furan-2-ylmethyl)-N-methylbenzamide
CID 79714273
3-hydroxy-N,2-dimethyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 82829979
2-amino-6-methoxy-N-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide
CID 81420879
2-amino-4-bromo-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylbenzamide
CID 79720001
2-amino-4-bromo-N,N-dimethylbenzamide
CID 79714600
2,3-difluoro-N-methyl-N-(1H-pyrazol-4-ylmethyl)pyridine-4-carboxamide
CID 105381264
4-amino-N,1-dimethyl-N-(1H-pyrazol-4-ylmethyl)pyrazole-5-carboxamide
CID 65359475
4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)-3-(trifluoromethyl)benzamide
CID 81455475
2-amino-4-bromo-N-methyl-N-(2-methylsulfanylethyl)benzamide
CID 112658891

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide?
The IUPAC name of 2-amino-4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide (CID 79723302) is 2-amino-4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide.
What is the SMILES notation for 2-amino-4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide?
The canonical SMILES for 2-amino-4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide is CN(Cc1cn[nH]c1)C(=O)c1ccc(Br)cc1N.
What is the InChIKey of 2-amino-4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide?
The InChIKey is KLYTUXVUXPLLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-17(7-8-5-15-16-6-8)12(18)10-3-2-9(13)4-11(10)14/h2-6H,7,14H2,1H3,(H,15,16).
What are the key properties of 2-amino-4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide?
2-amino-4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide has a molecular weight of 309.17 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-N-methyl-N-(1H-pyrazol-4-ylmethyl)benzamide is sourced from PubChem (CID 79723302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).