5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-methylpyrazin-2-amine

C9H9BrN6O2 — CID 103057250

IUPAC5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-methylpyrazin-2-amine
SMILESCNc1cnc(Cn2cc(Br)c([N+](=O)[O-])n2)cn1
InChIInChI=1S/C9H9BrN6O2/c1-11-8-3-12-6(2-13-8)4-15-5-7(10)9(14-15)16(17)18/h2-3,5H,4H2,1H3,(H,11,13)
InChIKeyUCPVNSJFDVCCAL-UHFFFAOYSA-N
MW313.12 g/mol
LogP1.43
Rot. Bonds4

About 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-methylpyrazin-2-amine

5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-methylpyrazin-2-amine (PubChem CID 103057250) has the molecular formula C9H9BrN6O2 and a molecular weight of 313.12 g/mol. Its IUPAC name is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-methylpyrazin-2-amine.

Molecular Properties

Compound Name5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-methylpyrazin-2-amine
PubChem CID103057250
Molecular FormulaC9H9BrN6O2
Molecular Weight313.12 g/mol
Exact Mass312.00
IUPAC Name5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-methylpyrazin-2-amine
SMILESCNc1cnc(Cn2cc(Br)c([N+](=O)[O-])n2)cn1
InChIInChI=1S/C9H9BrN6O2/c1-11-8-3-12-6(2-13-8)4-15-5-7(10)9(14-15)16(17)18/h2-3,5H,4H2,1H3,(H,11,13)
InChIKeyUCPVNSJFDVCCAL-UHFFFAOYSA-N
XLogP1.43
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.12
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-methylpyrazin-2-amine?
The IUPAC name of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-methylpyrazin-2-amine (CID 103057250) is 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-methylpyrazin-2-amine.
What is the SMILES notation for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-methylpyrazin-2-amine?
The canonical SMILES for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-methylpyrazin-2-amine is CNc1cnc(Cn2cc(Br)c([N+](=O)[O-])n2)cn1.
What is the InChIKey of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-methylpyrazin-2-amine?
The InChIKey is UCPVNSJFDVCCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN6O2/c1-11-8-3-12-6(2-13-8)4-15-5-7(10)9(14-15)16(17)18/h2-3,5H,4H2,1H3,(H,11,13).
What are the key properties of 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-methylpyrazin-2-amine?
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-methylpyrazin-2-amine has a molecular weight of 313.12 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-methylpyrazin-2-amine is sourced from PubChem (CID 103057250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).