3-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]benzamide

C16H18BrN3O — CID 71808327

IUPAC3-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]benzamide
SMILESCn1nc(CNC(=O)c2cccc(Br)c2)c2c1CCCC2
InChIInChI=1S/C16H18BrN3O/c1-20-15-8-3-2-7-13(15)14(19-20)10-18-16(21)11-5-4-6-12(17)9-11/h4-6,9H,2-3,7-8,10H2,1H3,(H,18,21)
InChIKeyVOXFRNOOZRSHDK-UHFFFAOYSA-N
MW348.24 g/mol
LogP2.99
Rot. Bonds3

About 3-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]benzamide

3-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]benzamide (PubChem CID 71808327) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]benzamide
PubChem CID71808327
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name3-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]benzamide
SMILESCn1nc(CNC(=O)c2cccc(Br)c2)c2c1CCCC2
InChIInChI=1S/C16H18BrN3O/c1-20-15-8-3-2-7-13(15)14(19-20)10-18-16(21)11-5-4-6-12(17)9-11/h4-6,9H,2-3,7-8,10H2,1H3,(H,18,21)
InChIKeyVOXFRNOOZRSHDK-UHFFFAOYSA-N
XLogP2.99
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[(5-cyclopropyl-1-methylpyrazol-3-yl)methyl]benzamide
CID 71808599
2,2-dimethyl-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]propanamide
CID 71808274
2-methyl-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]propanamide
CID 71808271
3-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19330923
3-bromo-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 19292435
3-bromo-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]benzamide
CID 110642005
1-(1,3-benzodioxol-5-yl)-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea
CID 71808368
3-bromo-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]benzamide
CID 47344966
3-bromo-N-[(3-fluoro-4-methylphenyl)methyl]benzamide
CID 25316330
N-[(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 167968162
1-[2-(4-methoxyphenyl)ethyl]-3-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]urea
CID 71808370
3-bromo-N-[2-(3-methylpiperidin-1-yl)ethyl]benzamide
CID 47035917

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]benzamide?
The IUPAC name of 3-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]benzamide (CID 71808327) is 3-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]benzamide.
What is the SMILES notation for 3-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]benzamide?
The canonical SMILES for 3-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]benzamide is Cn1nc(CNC(=O)c2cccc(Br)c2)c2c1CCCC2.
What is the InChIKey of 3-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]benzamide?
The InChIKey is VOXFRNOOZRSHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-20-15-8-3-2-7-13(15)14(19-20)10-18-16(21)11-5-4-6-12(17)9-11/h4-6,9H,2-3,7-8,10H2,1H3,(H,18,21).
What are the key properties of 3-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]benzamide?
3-bromo-N-[(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]benzamide has a molecular weight of 348.24 g/mol, XLogP of 2.99, 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-methyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]benzamide is sourced from PubChem (CID 71808327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).