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

C11H11BrN4O — CID 61104249

IUPAC3-amino-4-bromo-N-(1-methylpyrazol-3-yl)benzamide
SMILESCn1ccc(NC(=O)c2ccc(Br)c(N)c2)n1
InChIInChI=1S/C11H11BrN4O/c1-16-5-4-10(15-16)14-11(17)7-2-3-8(12)9(13)6-7/h2-6H,13H2,1H3,(H,14,15,17)
InChIKeyVFUWDPUAMFRXQS-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.02
Rot. Bonds2

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

3-amino-4-bromo-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 61104249) has the molecular formula C11H11BrN4O and a molecular weight of 295.14 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(1-methylpyrazol-3-yl)benzamide
PubChem CID61104249
Molecular FormulaC11H11BrN4O
Molecular Weight295.14 g/mol
Exact Mass294.01
IUPAC Name3-amino-4-bromo-N-(1-methylpyrazol-3-yl)benzamide
SMILESCn1ccc(NC(=O)c2ccc(Br)c(N)c2)n1
InChIInChI=1S/C11H11BrN4O/c1-16-5-4-10(15-16)14-11(17)7-2-3-8(12)9(13)6-7/h2-6H,13H2,1H3,(H,14,15,17)
InChIKeyVFUWDPUAMFRXQS-UHFFFAOYSA-N
XLogP2.02
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(1-methylpyrazol-3-yl)benzamide?
The IUPAC name of 3-amino-4-bromo-N-(1-methylpyrazol-3-yl)benzamide (CID 61104249) is 3-amino-4-bromo-N-(1-methylpyrazol-3-yl)benzamide.
What is the SMILES notation for 3-amino-4-bromo-N-(1-methylpyrazol-3-yl)benzamide?
The canonical SMILES for 3-amino-4-bromo-N-(1-methylpyrazol-3-yl)benzamide is Cn1ccc(NC(=O)c2ccc(Br)c(N)c2)n1.
What is the InChIKey of 3-amino-4-bromo-N-(1-methylpyrazol-3-yl)benzamide?
The InChIKey is VFUWDPUAMFRXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O/c1-16-5-4-10(15-16)14-11(17)7-2-3-8(12)9(13)6-7/h2-6H,13H2,1H3,(H,14,15,17).
What are the key properties of 3-amino-4-bromo-N-(1-methylpyrazol-3-yl)benzamide?
3-amino-4-bromo-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 295.14 g/mol, XLogP of 2.02, 2 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)benzamide is sourced from PubChem (CID 61104249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).