1-[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]pyrrolidin-3-ol

C9H13BrN4O4 — CID 13007237

IUPAC1-[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]pyrrolidin-3-ol
SMILESO=[N+]([O-])c1c(Br)nn(CCO)c1N1CCC(O)C1
InChIInChI=1S/C9H13BrN4O4/c10-8-7(14(17)18)9(13(11-8)3-4-15)12-2-1-6(16)5-12/h6,15-16H,1-5H2
InChIKeyPLCRNQNCUGVIPQ-UHFFFAOYSA-N
MW321.13 g/mol
LogP0.12
Rot. Bonds4

About 1-[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]pyrrolidin-3-ol

1-[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]pyrrolidin-3-ol (PubChem CID 13007237) has the molecular formula C9H13BrN4O4 and a molecular weight of 321.13 g/mol. Its IUPAC name is 1-[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]pyrrolidin-3-ol
PubChem CID13007237
Molecular FormulaC9H13BrN4O4
Molecular Weight321.13 g/mol
Exact Mass320.01
IUPAC Name1-[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]pyrrolidin-3-ol
SMILESO=[N+]([O-])c1c(Br)nn(CCO)c1N1CCC(O)C1
InChIInChI=1S/C9H13BrN4O4/c10-8-7(14(17)18)9(13(11-8)3-4-15)12-2-1-6(16)5-12/h6,15-16H,1-5H2
InChIKeyPLCRNQNCUGVIPQ-UHFFFAOYSA-N
XLogP0.12
TPSA104.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.13
LogP ≤ 50.12
H-Bond Donors ≤ 52
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 1-[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]pyrrolidin-3-ol 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 1-[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]pyrrolidin-3-ol?
The IUPAC name of 1-[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]pyrrolidin-3-ol (CID 13007237) is 1-[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]pyrrolidin-3-ol?
The canonical SMILES for 1-[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]pyrrolidin-3-ol is O=[N+]([O-])c1c(Br)nn(CCO)c1N1CCC(O)C1.
What is the InChIKey of 1-[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]pyrrolidin-3-ol?
The InChIKey is PLCRNQNCUGVIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O4/c10-8-7(14(17)18)9(13(11-8)3-4-15)12-2-1-6(16)5-12/h6,15-16H,1-5H2.
What are the key properties of 1-[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]pyrrolidin-3-ol?
1-[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]pyrrolidin-3-ol has a molecular weight of 321.13 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-1-(2-hydroxyethyl)-4-nitropyrazol-5-yl]pyrrolidin-3-ol is sourced from PubChem (CID 13007237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).