4-bromo-1-(1H-indazol-7-yl)butane-1,2-diol

C11H13BrN2O2 — CID 171892168

IUPAC4-bromo-1-(1H-indazol-7-yl)butane-1,2-diol
SMILESOC(CCBr)C(O)c1cccc2cn[nH]c12
InChIInChI=1S/C11H13BrN2O2/c12-5-4-9(15)11(16)8-3-1-2-7-6-13-14-10(7)8/h1-3,6,9,11,15-16H,4-5H2,(H,13,14)
InChIKeyAUZSKBQWYLJIQQ-UHFFFAOYSA-N
MW285.14 g/mol
LogP1.74
Rot. Bonds4

About 4-bromo-1-(1H-indazol-7-yl)butane-1,2-diol

4-bromo-1-(1H-indazol-7-yl)butane-1,2-diol (PubChem CID 171892168) has the molecular formula C11H13BrN2O2 and a molecular weight of 285.14 g/mol. Its IUPAC name is 4-bromo-1-(1H-indazol-7-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-(1H-indazol-7-yl)butane-1,2-diol
PubChem CID171892168
Molecular FormulaC11H13BrN2O2
Molecular Weight285.14 g/mol
Exact Mass284.02
IUPAC Name4-bromo-1-(1H-indazol-7-yl)butane-1,2-diol
SMILESOC(CCBr)C(O)c1cccc2cn[nH]c12
InChIInChI=1S/C11H13BrN2O2/c12-5-4-9(15)11(16)8-3-1-2-7-6-13-14-10(7)8/h1-3,6,9,11,15-16H,4-5H2,(H,13,14)
InChIKeyAUZSKBQWYLJIQQ-UHFFFAOYSA-N
XLogP1.74
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-(1H-indol-7-yl)butane-1,2-diol
CID 171892180
2,3-dihydroxy-3-(1H-indazol-7-yl)propanoic acid
CID 170824122
4-bromo-1-isoquinolin-5-ylbutane-1,2-diol
CID 171892229
4-bromo-1-[2-(1H-pyrazol-5-yl)phenyl]butane-1,2-diol
CID 171892768
ethyl 2-hydroxy-2-(1H-indazol-7-yl)acetate
CID 117313880
4-bromo-1-(2-bromo-3-pyridinyl)butane-1,2-diol
CID 171893069
methyl 2-amino-2-(1H-indazol-7-yl)acetate
CID 131276192
2-(4-bromo-1,2-dihydroxybutyl)-6-hydroxybenzaldehyde
CID 171891883
1-(1H-indol-7-yl)-4-sulfanylbutane-1,2-diol
CID 171874263
4-bromo-1-(6-fluoro-2-pyridinyl)butane-1,2-diol
CID 171891478
1-[2-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol
CID 171892067
4-bromo-1-[2-(hydroxyiminomethyl)phenyl]butane-1,2-diol
CID 171892121

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(1H-indazol-7-yl)butane-1,2-diol?
The IUPAC name of 4-bromo-1-(1H-indazol-7-yl)butane-1,2-diol (CID 171892168) is 4-bromo-1-(1H-indazol-7-yl)butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-(1H-indazol-7-yl)butane-1,2-diol?
The canonical SMILES for 4-bromo-1-(1H-indazol-7-yl)butane-1,2-diol is OC(CCBr)C(O)c1cccc2cn[nH]c12.
What is the InChIKey of 4-bromo-1-(1H-indazol-7-yl)butane-1,2-diol?
The InChIKey is AUZSKBQWYLJIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O2/c12-5-4-9(15)11(16)8-3-1-2-7-6-13-14-10(7)8/h1-3,6,9,11,15-16H,4-5H2,(H,13,14).
What are the key properties of 4-bromo-1-(1H-indazol-7-yl)butane-1,2-diol?
4-bromo-1-(1H-indazol-7-yl)butane-1,2-diol has a molecular weight of 285.14 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(1H-indazol-7-yl)butane-1,2-diol is sourced from PubChem (CID 171892168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).