2-bromo-N'-hydroxy-4-(3-methylpyrazol-1-yl)benzenecarboximidamide

C11H11BrN4O — CID 107278872

IUPAC2-bromo-N'-hydroxy-4-(3-methylpyrazol-1-yl)benzenecarboximidamide
SMILESCc1ccn(-c2ccc(/C(N)=N/O)c(Br)c2)n1
InChIInChI=1S/C11H11BrN4O/c1-7-4-5-16(14-7)8-2-3-9(10(12)6-8)11(13)15-17/h2-6,17H,1H3,(H2,13,15)
InChIKeyJTDAENYVFFIZGV-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.04
Rot. Bonds2

About 2-bromo-N'-hydroxy-4-(3-methylpyrazol-1-yl)benzenecarboximidamide

2-bromo-N'-hydroxy-4-(3-methylpyrazol-1-yl)benzenecarboximidamide (PubChem CID 107278872) has the molecular formula C11H11BrN4O and a molecular weight of 295.14 g/mol. Its IUPAC name is 2-bromo-N'-hydroxy-4-(3-methylpyrazol-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-N'-hydroxy-4-(3-methylpyrazol-1-yl)benzenecarboximidamide
PubChem CID107278872
Molecular FormulaC11H11BrN4O
Molecular Weight295.14 g/mol
Exact Mass294.01
IUPAC Name2-bromo-N'-hydroxy-4-(3-methylpyrazol-1-yl)benzenecarboximidamide
SMILESCc1ccn(-c2ccc(/C(N)=N/O)c(Br)c2)n1
InChIInChI=1S/C11H11BrN4O/c1-7-4-5-16(14-7)8-2-3-9(10(12)6-8)11(13)15-17/h2-6,17H,1H3,(H2,13,15)
InChIKeyJTDAENYVFFIZGV-UHFFFAOYSA-N
XLogP2.04
TPSA76.43 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 ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-hydroxy-4-(3-methylpyrazol-1-yl)benzenecarboximidamide?
The IUPAC name of 2-bromo-N'-hydroxy-4-(3-methylpyrazol-1-yl)benzenecarboximidamide (CID 107278872) is 2-bromo-N'-hydroxy-4-(3-methylpyrazol-1-yl)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-N'-hydroxy-4-(3-methylpyrazol-1-yl)benzenecarboximidamide?
The canonical SMILES for 2-bromo-N'-hydroxy-4-(3-methylpyrazol-1-yl)benzenecarboximidamide is Cc1ccn(-c2ccc(/C(N)=N/O)c(Br)c2)n1.
What is the InChIKey of 2-bromo-N'-hydroxy-4-(3-methylpyrazol-1-yl)benzenecarboximidamide?
The InChIKey is JTDAENYVFFIZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN4O/c1-7-4-5-16(14-7)8-2-3-9(10(12)6-8)11(13)15-17/h2-6,17H,1H3,(H2,13,15).
What are the key properties of 2-bromo-N'-hydroxy-4-(3-methylpyrazol-1-yl)benzenecarboximidamide?
2-bromo-N'-hydroxy-4-(3-methylpyrazol-1-yl)benzenecarboximidamide has a molecular weight of 295.14 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-hydroxy-4-(3-methylpyrazol-1-yl)benzenecarboximidamide is sourced from PubChem (CID 107278872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).