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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Related Compounds

N-ethyl-5-[(4-methyl-3-nitropyrazol-1-yl)methyl]pyrazin-2-amine
CID 103057365
N-methyl-5-[(5-methyl-3-nitropyrazol-1-yl)methyl]pyrazin-2-amine
CID 114253462
4-bromo-1-[(1-ethylpyrazol-4-yl)methyl]-3-nitropyrazole
CID 55039953
6-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridin-2-amine
CID 79231309
1-methyl-3-[[5-(methylamino)pyrazin-2-yl]methyl]-5-nitropyrimidine-2,4-dione
CID 103057351
4-[(4-bromo-3-nitropyrazol-1-yl)methyl]pyridine
CID 61175671
methyl 2-(4-bromo-3-nitropyrazol-1-yl)acetate
CID 61176234
[2-[(4-bromo-3-nitropyrazol-1-yl)methyl]-6-methylpyrimidin-4-yl]hydrazine
CID 80655585
4-bromo-3-nitro-1-[[4-(trifluoromethyl)phenyl]methyl]pyrazole
CID 61060050
4-bromo-3-nitro-1-[(3-propylimidazol-4-yl)methyl]pyrazole
CID 66153231
1-(4-bromo-3-nitropyrazol-1-yl)propan-2-ol
CID 61175480
2-(4-bromo-3-nitropyrazol-1-yl)-N,N-dimethylethanamine
CID 61177778

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).