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

C12H12BrN3O — CID 19292435

IUPAC3-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzamide
SMILESCn1cc(CNC(=O)c2cccc(Br)c2)cn1
InChIInChI=1S/C12H12BrN3O/c1-16-8-9(7-15-16)6-14-12(17)10-3-2-4-11(13)5-10/h2-5,7-8H,6H2,1H3,(H,14,17)
InChIKeyHRMRSTVOIZEUIW-UHFFFAOYSA-N
MW294.15 g/mol
LogP2.11
Rot. Bonds3

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

3-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzamide (PubChem CID 19292435) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is 3-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzamide
PubChem CID19292435
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name3-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzamide
SMILESCn1cc(CNC(=O)c2cccc(Br)c2)cn1
InChIInChI=1S/C12H12BrN3O/c1-16-8-9(7-15-16)6-14-12(17)10-3-2-4-11(13)5-10/h2-5,7-8H,6H2,1H3,(H,14,17)
InChIKeyHRMRSTVOIZEUIW-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-bromo-N-[3-[(1-methylpyrazol-4-yl)methylamino]propyl]benzamide
CID 119107005
3-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide
CID 52869461
3-(dimethylamino)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 47375354
3-(N'-hydroxycarbamimidoyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 76928206
3-[(2-bromophenoxy)methyl]-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 19292346
1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19474553
3-[[(1-methylpyrazol-4-yl)methylamino]methyl]-N-propylbenzamide
CID 60614085
N-[(1-methylpyrazol-4-yl)methyl]-3H-benzimidazole-5-carboxamide
CID 47364492
N-[(1-methylpyrazol-4-yl)methyl]pyridine-4-carboxamide
CID 35523459
3-[(4-methylphenyl)sulfonylamino]-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 154630397
3-hydroxy-4-iodo-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 113434699
3-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzimidazole-5-carboxamide
CID 110469163

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzamide?
The IUPAC name of 3-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzamide (CID 19292435) is 3-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzamide?
The canonical SMILES for 3-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzamide is Cn1cc(CNC(=O)c2cccc(Br)c2)cn1.
What is the InChIKey of 3-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzamide?
The InChIKey is HRMRSTVOIZEUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O/c1-16-8-9(7-15-16)6-14-12(17)10-3-2-4-11(13)5-10/h2-5,7-8H,6H2,1H3,(H,14,17).
What are the key properties of 3-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzamide?
3-bromo-N-[(1-methylpyrazol-4-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-4-yl)methyl]benzamide is sourced from PubChem (CID 19292435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).