4-bromo-1-[2-(1H-pyrazol-5-yl)phenyl]butane-1,2-diol

C13H15BrN2O2 — CID 171892768

IUPAC4-bromo-1-[2-(1H-pyrazol-5-yl)phenyl]butane-1,2-diol
SMILESOC(CCBr)C(O)c1ccccc1-c1ccn[nH]1
InChIInChI=1S/C13H15BrN2O2/c14-7-5-12(17)13(18)10-4-2-1-3-9(10)11-6-8-15-16-11/h1-4,6,8,12-13,17-18H,5,7H2,(H,15,16)
InChIKeyUBFFRSMAANZJCA-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.26
Rot. Bonds5

About 4-bromo-1-[2-(1H-pyrazol-5-yl)phenyl]butane-1,2-diol

4-bromo-1-[2-(1H-pyrazol-5-yl)phenyl]butane-1,2-diol (PubChem CID 171892768) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 4-bromo-1-[2-(1H-pyrazol-5-yl)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-[2-(1H-pyrazol-5-yl)phenyl]butane-1,2-diol
PubChem CID171892768
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name4-bromo-1-[2-(1H-pyrazol-5-yl)phenyl]butane-1,2-diol
SMILESOC(CCBr)C(O)c1ccccc1-c1ccn[nH]1
InChIInChI=1S/C13H15BrN2O2/c14-7-5-12(17)13(18)10-4-2-1-3-9(10)11-6-8-15-16-11/h1-4,6,8,12-13,17-18H,5,7H2,(H,15,16)
InChIKeyUBFFRSMAANZJCA-UHFFFAOYSA-N
XLogP2.26
TPSA69.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.26
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

3,4-dihydroxy-4-[2-(1H-pyrazol-5-yl)phenyl]butanoic acid
CID 171878434
4-bromo-1-(1H-indazol-7-yl)butane-1,2-diol
CID 171892168
4-bromo-1-(2-bromo-3-pyridinyl)butane-1,2-diol
CID 171893069
4-bromo-1-isoquinolin-5-ylbutane-1,2-diol
CID 171892229
1-[2-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol
CID 171892067
4-bromo-1-[2-(hydroxyiminomethyl)phenyl]butane-1,2-diol
CID 171892121
4-bromo-1-(1H-indol-7-yl)butane-1,2-diol
CID 171892180
5-naphthalen-1-yl-1H-pyrazole
CID 2737035
4-bromo-1-(4-fluoronaphthalen-1-yl)butane-1,2-diol
CID 171892735
2-(4-bromo-1,2-dihydroxybutyl)-6-hydroxybenzaldehyde
CID 171891883
4-bromo-1-(3-hydroxy-2-pyridinyl)butane-1,2-diol
CID 171891513
2-(4-bromo-1,2-dihydroxybutyl)fluoren-9-one
CID 171893035

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-(1H-pyrazol-5-yl)phenyl]butane-1,2-diol?
The IUPAC name of 4-bromo-1-[2-(1H-pyrazol-5-yl)phenyl]butane-1,2-diol (CID 171892768) is 4-bromo-1-[2-(1H-pyrazol-5-yl)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-[2-(1H-pyrazol-5-yl)phenyl]butane-1,2-diol?
The canonical SMILES for 4-bromo-1-[2-(1H-pyrazol-5-yl)phenyl]butane-1,2-diol is OC(CCBr)C(O)c1ccccc1-c1ccn[nH]1.
What is the InChIKey of 4-bromo-1-[2-(1H-pyrazol-5-yl)phenyl]butane-1,2-diol?
The InChIKey is UBFFRSMAANZJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c14-7-5-12(17)13(18)10-4-2-1-3-9(10)11-6-8-15-16-11/h1-4,6,8,12-13,17-18H,5,7H2,(H,15,16).
What are the key properties of 4-bromo-1-[2-(1H-pyrazol-5-yl)phenyl]butane-1,2-diol?
4-bromo-1-[2-(1H-pyrazol-5-yl)phenyl]butane-1,2-diol has a molecular weight of 311.18 g/mol, XLogP of 2.26, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-(1H-pyrazol-5-yl)phenyl]butane-1,2-diol is sourced from PubChem (CID 171892768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).