2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide

C13H14BrN3O — CID 82872826

IUPAC2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
SMILESCc1ccc(C(=O)NCc2ccn(C)n2)c(Br)c1
InChIInChI=1S/C13H14BrN3O/c1-9-3-4-11(12(14)7-9)13(18)15-8-10-5-6-17(2)16-10/h3-7H,8H2,1-2H3,(H,15,18)
InChIKeyXWZHITLLWXSOIA-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.42
Rot. Bonds3

About 2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide

2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide (PubChem CID 82872826) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
PubChem CID82872826
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
SMILESCc1ccc(C(=O)NCc2ccn(C)n2)c(Br)c1
InChIInChI=1S/C13H14BrN3O/c1-9-3-4-11(12(14)7-9)13(18)15-8-10-5-6-17(2)16-10/h3-7H,8H2,1-2H3,(H,15,18)
InChIKeyXWZHITLLWXSOIA-UHFFFAOYSA-N
XLogP2.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 82882306
2-bromo-5-fluoro-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 82872980
3-bromo-5-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 113460821
4-hydroxy-2-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 113343584
3,5-dibromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 103908537
2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 82867128
3-amino-4-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 82882800
5-amino-2-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 82882259
3-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19330923
3,4-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19330914
4-bromo-N-[(1-methylpyrazol-3-yl)methyl]-1H-pyrazole-5-carboxamide
CID 19329213
5-methyl-N-[(1-methylpyrazol-3-yl)methyl]-1H-pyrazole-4-carboxamide
CID 82873476

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide?
The IUPAC name of 2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide (CID 82872826) is 2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide.
What is the SMILES notation for 2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide?
The canonical SMILES for 2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide is Cc1ccc(C(=O)NCc2ccn(C)n2)c(Br)c1.
What is the InChIKey of 2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide?
The InChIKey is XWZHITLLWXSOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-9-3-4-11(12(14)7-9)13(18)15-8-10-5-6-17(2)16-10/h3-7H,8H2,1-2H3,(H,15,18).
What are the key properties of 2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide?
2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide has a molecular weight of 308.18 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide is sourced from PubChem (CID 82872826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).