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

C12H13BrN4O — CID 82882800

IUPAC3-amino-4-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide
SMILESCn1ccc(CNC(=O)c2ccc(Br)c(N)c2)n1
InChIInChI=1S/C12H13BrN4O/c1-17-5-4-9(16-17)7-15-12(18)8-2-3-10(13)11(14)6-8/h2-6H,7,14H2,1H3,(H,15,18)
InChIKeyFRGDTEVHMHYACN-UHFFFAOYSA-N
MW309.17 g/mol
LogP1.69
Rot. Bonds3

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

3-amino-4-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide (PubChem CID 82882800) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is 3-amino-4-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide
PubChem CID82882800
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name3-amino-4-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide
SMILESCn1ccc(CNC(=O)c2ccc(Br)c(N)c2)n1
InChIInChI=1S/C12H13BrN4O/c1-17-5-4-9(16-17)7-15-12(18)8-2-3-10(13)11(14)6-8/h2-6H,7,14H2,1H3,(H,15,18)
InChIKeyFRGDTEVHMHYACN-UHFFFAOYSA-N
XLogP1.69
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dibromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 103908537
3-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19330923
3,4-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 19330914
3-amino-4-bromo-N-(1-methylpyrazol-3-yl)benzamide
CID 61104249
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
3-hydrazinyl-N-[(1-methylpyrazol-3-yl)methyl]-4-nitrobenzamide
CID 82873539
2-bromo-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]benzamide
CID 82872826
2-amino-6-chloro-N-[(1-methylpyrazol-3-yl)methyl]pyridine-4-carboxamide
CID 82874567
2,6-dichloro-N-[(1-methylpyrazol-3-yl)methyl]pyridine-4-carboxamide
CID 82882213
3-amino-4-bromo-N-(pyridazin-3-ylmethyl)benzamide
CID 106894619
4-hydrazinyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 82873656

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide?
The IUPAC name of 3-amino-4-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide (CID 82882800) is 3-amino-4-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide.
What is the SMILES notation for 3-amino-4-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide?
The canonical SMILES for 3-amino-4-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide is Cn1ccc(CNC(=O)c2ccc(Br)c(N)c2)n1.
What is the InChIKey of 3-amino-4-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide?
The InChIKey is FRGDTEVHMHYACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-17-5-4-9(16-17)7-15-12(18)8-2-3-10(13)11(14)6-8/h2-6H,7,14H2,1H3,(H,15,18).
What are the key properties of 3-amino-4-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide?
3-amino-4-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide has a molecular weight of 309.17 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-[(1-methylpyrazol-3-yl)methyl]benzamide is sourced from PubChem (CID 82882800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).