1-[5-(bromomethyl)-3-nitropyrazol-1-yl]propan-2-ol

C7H10BrN3O3 — CID 86684478

IUPAC1-[5-(bromomethyl)-3-nitropyrazol-1-yl]propan-2-ol
SMILESCC(O)Cn1nc([N+](=O)[O-])cc1CBr
InChIInChI=1S/C7H10BrN3O3/c1-5(12)4-10-6(3-8)2-7(9-10)11(13)14/h2,5,12H,3-4H2,1H3
InChIKeyXYHYAOQHNCKZEC-UHFFFAOYSA-N
MW264.08 g/mol
LogP1.07
Rot. Bonds4

About 1-[5-(bromomethyl)-3-nitropyrazol-1-yl]propan-2-ol

1-[5-(bromomethyl)-3-nitropyrazol-1-yl]propan-2-ol (PubChem CID 86684478) has the molecular formula C7H10BrN3O3 and a molecular weight of 264.08 g/mol. Its IUPAC name is 1-[5-(bromomethyl)-3-nitropyrazol-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[5-(bromomethyl)-3-nitropyrazol-1-yl]propan-2-ol
PubChem CID86684478
Molecular FormulaC7H10BrN3O3
Molecular Weight264.08 g/mol
Exact Mass262.99
IUPAC Name1-[5-(bromomethyl)-3-nitropyrazol-1-yl]propan-2-ol
SMILESCC(O)Cn1nc([N+](=O)[O-])cc1CBr
InChIInChI=1S/C7H10BrN3O3/c1-5(12)4-10-6(3-8)2-7(9-10)11(13)14/h2,5,12H,3-4H2,1H3
InChIKeyXYHYAOQHNCKZEC-UHFFFAOYSA-N
XLogP1.07
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.08
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[5-(bromomethyl)-3-nitropyrazol-1-yl]propan-2-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-[5-(bromomethyl)-3-nitropyrazol-1-yl]propan-2-ol?
The IUPAC name of 1-[5-(bromomethyl)-3-nitropyrazol-1-yl]propan-2-ol (CID 86684478) is 1-[5-(bromomethyl)-3-nitropyrazol-1-yl]propan-2-ol.
What is the SMILES notation for 1-[5-(bromomethyl)-3-nitropyrazol-1-yl]propan-2-ol?
The canonical SMILES for 1-[5-(bromomethyl)-3-nitropyrazol-1-yl]propan-2-ol is CC(O)Cn1nc([N+](=O)[O-])cc1CBr.
What is the InChIKey of 1-[5-(bromomethyl)-3-nitropyrazol-1-yl]propan-2-ol?
The InChIKey is XYHYAOQHNCKZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10BrN3O3/c1-5(12)4-10-6(3-8)2-7(9-10)11(13)14/h2,5,12H,3-4H2,1H3.
What are the key properties of 1-[5-(bromomethyl)-3-nitropyrazol-1-yl]propan-2-ol?
1-[5-(bromomethyl)-3-nitropyrazol-1-yl]propan-2-ol has a molecular weight of 264.08 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(bromomethyl)-3-nitropyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 86684478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).