3-bromo-1-(2-methoxyethyl)-N-methyl-4-nitropyrazol-5-amine

C7H11BrN4O3 — CID 69435629

IUPAC3-bromo-1-(2-methoxyethyl)-N-methyl-4-nitropyrazol-5-amine
SMILESCNc1c([N+](=O)[O-])c(Br)nn1CCOC
InChIInChI=1S/C7H11BrN4O3/c1-9-7-5(12(13)14)6(8)10-11(7)3-4-15-2/h9H,3-4H2,1-2H3
InChIKeyXTTMTABORBQMGI-UHFFFAOYSA-N
MW279.09 g/mol
LogP1.24
Rot. Bonds5

About 3-bromo-1-(2-methoxyethyl)-N-methyl-4-nitropyrazol-5-amine

3-bromo-1-(2-methoxyethyl)-N-methyl-4-nitropyrazol-5-amine (PubChem CID 69435629) has the molecular formula C7H11BrN4O3 and a molecular weight of 279.09 g/mol. Its IUPAC name is 3-bromo-1-(2-methoxyethyl)-N-methyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name3-bromo-1-(2-methoxyethyl)-N-methyl-4-nitropyrazol-5-amine
PubChem CID69435629
Molecular FormulaC7H11BrN4O3
Molecular Weight279.09 g/mol
Exact Mass278.00
IUPAC Name3-bromo-1-(2-methoxyethyl)-N-methyl-4-nitropyrazol-5-amine
SMILESCNc1c([N+](=O)[O-])c(Br)nn1CCOC
InChIInChI=1S/C7H11BrN4O3/c1-9-7-5(12(13)14)6(8)10-11(7)3-4-15-2/h9H,3-4H2,1-2H3
InChIKeyXTTMTABORBQMGI-UHFFFAOYSA-N
XLogP1.24
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.09
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-bromo-1-(2-methoxyethyl)-N-methyl-4-nitropyrazol-5-amine?
The IUPAC name of 3-bromo-1-(2-methoxyethyl)-N-methyl-4-nitropyrazol-5-amine (CID 69435629) is 3-bromo-1-(2-methoxyethyl)-N-methyl-4-nitropyrazol-5-amine.
What is the SMILES notation for 3-bromo-1-(2-methoxyethyl)-N-methyl-4-nitropyrazol-5-amine?
The canonical SMILES for 3-bromo-1-(2-methoxyethyl)-N-methyl-4-nitropyrazol-5-amine is CNc1c([N+](=O)[O-])c(Br)nn1CCOC.
What is the InChIKey of 3-bromo-1-(2-methoxyethyl)-N-methyl-4-nitropyrazol-5-amine?
The InChIKey is XTTMTABORBQMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN4O3/c1-9-7-5(12(13)14)6(8)10-11(7)3-4-15-2/h9H,3-4H2,1-2H3.
What are the key properties of 3-bromo-1-(2-methoxyethyl)-N-methyl-4-nitropyrazol-5-amine?
3-bromo-1-(2-methoxyethyl)-N-methyl-4-nitropyrazol-5-amine has a molecular weight of 279.09 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-methoxyethyl)-N-methyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 69435629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).