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

C7H11BrN4O4 — CID 22918633

IUPAC2-[[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]amino]ethanol
SMILESO=[N+]([O-])c1c(Br)nn(CCO)c1NCCO
InChIInChI=1S/C7H11BrN4O4/c8-6-5(12(15)16)7(9-1-3-13)11(10-6)2-4-14/h9,13-14H,1-4H2
InChIKeyRBCOICMKLBAADU-UHFFFAOYSA-N
MW295.09 g/mol
LogP-0.05
Rot. Bonds6

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

2-[[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]amino]ethanol (PubChem CID 22918633) has the molecular formula C7H11BrN4O4 and a molecular weight of 295.09 g/mol. Its IUPAC name is 2-[[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]amino]ethanol
PubChem CID22918633
Molecular FormulaC7H11BrN4O4
Molecular Weight295.09 g/mol
Exact Mass294.00
IUPAC Name2-[[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]amino]ethanol
SMILESO=[N+]([O-])c1c(Br)nn(CCO)c1NCCO
InChIInChI=1S/C7H11BrN4O4/c8-6-5(12(15)16)7(9-1-3-13)11(10-6)2-4-14/h9,13-14H,1-4H2
InChIKeyRBCOICMKLBAADU-UHFFFAOYSA-N
XLogP-0.05
TPSA113.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.09
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
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'}

Analyze 2-[[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]amino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]amino]ethanol?
The IUPAC name of 2-[[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]amino]ethanol (CID 22918633) is 2-[[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]amino]ethanol.
What is the SMILES notation for 2-[[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]amino]ethanol?
The canonical SMILES for 2-[[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]amino]ethanol is O=[N+]([O-])c1c(Br)nn(CCO)c1NCCO.
What is the InChIKey of 2-[[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]amino]ethanol?
The InChIKey is RBCOICMKLBAADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN4O4/c8-6-5(12(15)16)7(9-1-3-13)11(10-6)2-4-14/h9,13-14H,1-4H2.
What are the key properties of 2-[[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]amino]ethanol?
2-[[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]amino]ethanol has a molecular weight of 295.09 g/mol, XLogP of -0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]amino]ethanol is sourced from PubChem (CID 22918633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).