5-amino-2-bromo-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzamide

C12H13BrN4O — CID 113433346

IUPAC5-amino-2-bromo-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzamide
SMILESCc1[nH]nc(NC(=O)c2cc(N)ccc2Br)c1C
InChIInChI=1S/C12H13BrN4O/c1-6-7(2)16-17-11(6)15-12(18)9-5-8(14)3-4-10(9)13/h3-5H,14H2,1-2H3,(H2,15,16,17,18)
InChIKeyVSQPEYQDXASVHR-UHFFFAOYSA-N
MW309.17 g/mol
LogP2.62
Rot. Bonds2

About 5-amino-2-bromo-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzamide

5-amino-2-bromo-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzamide (PubChem CID 113433346) has the molecular formula C12H13BrN4O and a molecular weight of 309.17 g/mol. Its IUPAC name is 5-amino-2-bromo-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzamide.

Molecular Properties

Compound Name5-amino-2-bromo-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzamide
PubChem CID113433346
Molecular FormulaC12H13BrN4O
Molecular Weight309.17 g/mol
Exact Mass308.03
IUPAC Name5-amino-2-bromo-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzamide
SMILESCc1[nH]nc(NC(=O)c2cc(N)ccc2Br)c1C
InChIInChI=1S/C12H13BrN4O/c1-6-7(2)16-17-11(6)15-12(18)9-5-8(14)3-4-10(9)13/h3-5H,14H2,1-2H3,(H2,15,16,17,18)
InChIKeyVSQPEYQDXASVHR-UHFFFAOYSA-N
XLogP2.62
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.17
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methoxybenzamide
CID 104616428
5-amino-2-bromo-N-(5-methyl-1H-pyrazol-3-yl)benzamide
CID 63819398
5-amino-N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-fluoro-3-methylbenzamide
CID 103296808
3-bromo-N-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzamide
CID 112696158
2-amino-N-(4,5-dimethyl-1H-pyrazol-3-yl)-3-methylbenzamide
CID 104616434
2-amino-N-(4,5-dimethyl-1H-pyrazol-3-yl)-4,5-difluorobenzamide
CID 104616474
N-(4,5-dimethyl-1H-pyrazol-3-yl)-2-methylbenzamide
CID 113231423
3-amino-2-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzamide
CID 113433365
2-amino-3-chloro-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzamide
CID 113433364
3-amino-N-(4,5-dimethyl-1H-pyrazol-3-yl)-4-methylbenzamide
CID 104616482
N-(4,5-dimethyl-1H-pyrazol-3-yl)-3,6-dimethylpyridazine-4-carboxamide
CID 113344588
5-amino-2-bromo-N-(5,6-dimethyl-1,2,4-triazin-3-yl)benzamide
CID 114386548

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzamide?
The IUPAC name of 5-amino-2-bromo-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzamide (CID 113433346) is 5-amino-2-bromo-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzamide.
What is the SMILES notation for 5-amino-2-bromo-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzamide?
The canonical SMILES for 5-amino-2-bromo-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzamide is Cc1[nH]nc(NC(=O)c2cc(N)ccc2Br)c1C.
What is the InChIKey of 5-amino-2-bromo-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzamide?
The InChIKey is VSQPEYQDXASVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O/c1-6-7(2)16-17-11(6)15-12(18)9-5-8(14)3-4-10(9)13/h3-5H,14H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 5-amino-2-bromo-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzamide?
5-amino-2-bromo-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzamide has a molecular weight of 309.17 g/mol, XLogP of 2.62, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-bromo-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzamide is sourced from PubChem (CID 113433346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).