2-[3-bromo-5-(methylamino)-4-nitropyrazol-1-yl]ethanol

C6H9BrN4O3 — CID 22918627

IUPAC2-[3-bromo-5-(methylamino)-4-nitropyrazol-1-yl]ethanol
SMILESCNc1c([N+](=O)[O-])c(Br)nn1CCO
InChIInChI=1S/C6H9BrN4O3/c1-8-6-4(11(13)14)5(7)9-10(6)2-3-12/h8,12H,2-3H2,1H3
InChIKeySAFBEBYJNIZYNE-UHFFFAOYSA-N
MW265.07 g/mol
LogP0.59
Rot. Bonds4

About 2-[3-bromo-5-(methylamino)-4-nitropyrazol-1-yl]ethanol

2-[3-bromo-5-(methylamino)-4-nitropyrazol-1-yl]ethanol (PubChem CID 22918627) has the molecular formula C6H9BrN4O3 and a molecular weight of 265.07 g/mol. Its IUPAC name is 2-[3-bromo-5-(methylamino)-4-nitropyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-bromo-5-(methylamino)-4-nitropyrazol-1-yl]ethanol
PubChem CID22918627
Molecular FormulaC6H9BrN4O3
Molecular Weight265.07 g/mol
Exact Mass263.99
IUPAC Name2-[3-bromo-5-(methylamino)-4-nitropyrazol-1-yl]ethanol
SMILESCNc1c([N+](=O)[O-])c(Br)nn1CCO
InChIInChI=1S/C6H9BrN4O3/c1-8-6-4(11(13)14)5(7)9-10(6)2-3-12/h8,12H,2-3H2,1H3
InChIKeySAFBEBYJNIZYNE-UHFFFAOYSA-N
XLogP0.59
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.07
LogP ≤ 50.59
H-Bond Donors ≤ 52
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 2-[3-bromo-5-(methylamino)-4-nitropyrazol-1-yl]ethanol?
The IUPAC name of 2-[3-bromo-5-(methylamino)-4-nitropyrazol-1-yl]ethanol (CID 22918627) is 2-[3-bromo-5-(methylamino)-4-nitropyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[3-bromo-5-(methylamino)-4-nitropyrazol-1-yl]ethanol?
The canonical SMILES for 2-[3-bromo-5-(methylamino)-4-nitropyrazol-1-yl]ethanol is CNc1c([N+](=O)[O-])c(Br)nn1CCO.
What is the InChIKey of 2-[3-bromo-5-(methylamino)-4-nitropyrazol-1-yl]ethanol?
The InChIKey is SAFBEBYJNIZYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN4O3/c1-8-6-4(11(13)14)5(7)9-10(6)2-3-12/h8,12H,2-3H2,1H3.
What are the key properties of 2-[3-bromo-5-(methylamino)-4-nitropyrazol-1-yl]ethanol?
2-[3-bromo-5-(methylamino)-4-nitropyrazol-1-yl]ethanol has a molecular weight of 265.07 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(methylamino)-4-nitropyrazol-1-yl]ethanol is sourced from PubChem (CID 22918627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).