2-[(4-bromo-3-nitropyrazol-1-yl)methyl]morpholine

C8H11BrN4O3 — CID 64533050

IUPAC2-[(4-bromo-3-nitropyrazol-1-yl)methyl]morpholine
SMILESO=[N+]([O-])c1nn(CC2CNCCO2)cc1Br
InChIInChI=1S/C8H11BrN4O3/c9-7-5-12(11-8(7)13(14)15)4-6-3-10-1-2-16-6/h5-6,10H,1-4H2
InChIKeyHFRDLXNDUJBXLE-UHFFFAOYSA-N
MW291.11 g/mol
LogP0.54
Rot. Bonds3

About 2-[(4-bromo-3-nitropyrazol-1-yl)methyl]morpholine

2-[(4-bromo-3-nitropyrazol-1-yl)methyl]morpholine (PubChem CID 64533050) has the molecular formula C8H11BrN4O3 and a molecular weight of 291.11 g/mol. Its IUPAC name is 2-[(4-bromo-3-nitropyrazol-1-yl)methyl]morpholine.

Molecular Properties

Compound Name2-[(4-bromo-3-nitropyrazol-1-yl)methyl]morpholine
PubChem CID64533050
Molecular FormulaC8H11BrN4O3
Molecular Weight291.11 g/mol
Exact Mass290.00
IUPAC Name2-[(4-bromo-3-nitropyrazol-1-yl)methyl]morpholine
SMILESO=[N+]([O-])c1nn(CC2CNCCO2)cc1Br
InChIInChI=1S/C8H11BrN4O3/c9-7-5-12(11-8(7)13(14)15)4-6-3-10-1-2-16-6/h5-6,10H,1-4H2
InChIKeyHFRDLXNDUJBXLE-UHFFFAOYSA-N
XLogP0.54
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.11
LogP ≤ 50.54
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'}

Analyze 2-[(4-bromo-3-nitropyrazol-1-yl)methyl]morpholine 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-[(4-bromo-3-nitropyrazol-1-yl)methyl]morpholine?
The IUPAC name of 2-[(4-bromo-3-nitropyrazol-1-yl)methyl]morpholine (CID 64533050) is 2-[(4-bromo-3-nitropyrazol-1-yl)methyl]morpholine.
What is the SMILES notation for 2-[(4-bromo-3-nitropyrazol-1-yl)methyl]morpholine?
The canonical SMILES for 2-[(4-bromo-3-nitropyrazol-1-yl)methyl]morpholine is O=[N+]([O-])c1nn(CC2CNCCO2)cc1Br.
What is the InChIKey of 2-[(4-bromo-3-nitropyrazol-1-yl)methyl]morpholine?
The InChIKey is HFRDLXNDUJBXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN4O3/c9-7-5-12(11-8(7)13(14)15)4-6-3-10-1-2-16-6/h5-6,10H,1-4H2.
What are the key properties of 2-[(4-bromo-3-nitropyrazol-1-yl)methyl]morpholine?
2-[(4-bromo-3-nitropyrazol-1-yl)methyl]morpholine has a molecular weight of 291.11 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-nitropyrazol-1-yl)methyl]morpholine is sourced from PubChem (CID 64533050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).