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

C12H12BrN3O — CID 19330923

IUPAC3-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide
SMILESCn1ccc(CNC(=O)c2cccc(Br)c2)n1
InChIInChI=1S/C12H12BrN3O/c1-16-6-5-11(15-16)8-14-12(17)9-3-2-4-10(13)7-9/h2-7H,8H2,1H3,(H,14,17)
InChIKeyKTUQLIHFBVEILL-UHFFFAOYSA-N
MW294.15 g/mol
LogP2.11
Rot. Bonds3

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

3-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide (PubChem CID 19330923) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is 3-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide
PubChem CID19330923
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name3-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide
SMILESCn1ccc(CNC(=O)c2cccc(Br)c2)n1
InChIInChI=1S/C12H12BrN3O/c1-16-6-5-11(15-16)8-14-12(17)9-3-2-4-10(13)7-9/h2-7H,8H2,1H3,(H,14,17)
InChIKeyKTUQLIHFBVEILL-UHFFFAOYSA-N
XLogP2.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dibromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 103908537
3-bromo-5-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 113460821
3-[(4-bromopyrazol-1-yl)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19330938
3-amino-4-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 82882800
N-[(1-methylpyrazol-3-yl)methyl]-3-(propan-2-ylsulfonylamino)benzamide
CID 166264888
3,4-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19330914
3-bromo-N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]benzamide
CID 71808599
2,6-dichloro-N-[(1-methylpyrazol-3-yl)methyl]pyridine-4-carboxamide
CID 82882213
3-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 19292435
2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 82872826
3-bromo-N-(imidazo[1,2-a]pyridin-2-ylmethyl)benzamide
CID 8917100
3-[(2-chlorophenoxy)methyl]-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19329189

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide?
The IUPAC name of 3-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide (CID 19330923) is 3-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide?
The canonical SMILES for 3-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide is Cn1ccc(CNC(=O)c2cccc(Br)c2)n1.
What is the InChIKey of 3-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide?
The InChIKey is KTUQLIHFBVEILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O/c1-16-6-5-11(15-16)8-14-12(17)9-3-2-4-10(13)7-9/h2-7H,8H2,1H3,(H,14,17).
What are the key properties of 3-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide?
3-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide has a molecular weight of 294.15 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide is sourced from PubChem (CID 19330923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).