1-(5-phenyl-1H-pyrazol-4-yl)butane-1,2,4-triol

C13H16N2O3 — CID 171873055

IUPAC1-(5-phenyl-1H-pyrazol-4-yl)butane-1,2,4-triol
SMILESOCCC(O)C(O)c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C13H16N2O3/c16-7-6-11(17)13(18)10-8-14-15-12(10)9-4-2-1-3-5-9/h1-5,8,11,13,16-18H,6-7H2,(H,14,15)
InChIKeyGSEPCYMADXMAOC-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.85
Rot. Bonds5

About 1-(5-phenyl-1H-pyrazol-4-yl)butane-1,2,4-triol

1-(5-phenyl-1H-pyrazol-4-yl)butane-1,2,4-triol (PubChem CID 171873055) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-(5-phenyl-1H-pyrazol-4-yl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(5-phenyl-1H-pyrazol-4-yl)butane-1,2,4-triol
PubChem CID171873055
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-(5-phenyl-1H-pyrazol-4-yl)butane-1,2,4-triol
SMILESOCCC(O)C(O)c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C13H16N2O3/c16-7-6-11(17)13(18)10-8-14-15-12(10)9-4-2-1-3-5-9/h1-5,8,11,13,16-18H,6-7H2,(H,14,15)
InChIKeyGSEPCYMADXMAOC-UHFFFAOYSA-N
XLogP0.85
TPSA89.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanoic acid
CID 171878430
3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanenitrile
CID 171901720
2,3-dihydroxy-3-(5-phenyl-1H-pyrazol-4-yl)propanoic acid
CID 170824711
3-bromo-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]propane-1,2-diol
CID 171861357
1-(4-phenylphenyl)butane-1,2,4-triol
CID 171873101
1-(5-phenyl-1H-pyrazol-4-yl)hexan-1-amine
CID 122552660
2-(5-bromo-2-pyridinyl)-1-(5-phenyl-1H-pyrazol-4-yl)ethanol
CID 104802318
cyclohexen-1-yl-(5-phenyl-1H-pyrazol-4-yl)methanol
CID 106651341
N-[3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropyl]acetamide
CID 170831436
[(1E)-cycloocten-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanol
CID 106651340
methane;5-phenyl-1H-pyrazole-4-thiol
CID 143880093
4-(5-phenyl-1H-pyrazol-4-yl)aniline
CID 39222207

Frequently Asked Questions

What is the IUPAC name of 1-(5-phenyl-1H-pyrazol-4-yl)butane-1,2,4-triol?
The IUPAC name of 1-(5-phenyl-1H-pyrazol-4-yl)butane-1,2,4-triol (CID 171873055) is 1-(5-phenyl-1H-pyrazol-4-yl)butane-1,2,4-triol.
What is the SMILES notation for 1-(5-phenyl-1H-pyrazol-4-yl)butane-1,2,4-triol?
The canonical SMILES for 1-(5-phenyl-1H-pyrazol-4-yl)butane-1,2,4-triol is OCCC(O)C(O)c1cn[nH]c1-c1ccccc1.
What is the InChIKey of 1-(5-phenyl-1H-pyrazol-4-yl)butane-1,2,4-triol?
The InChIKey is GSEPCYMADXMAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c16-7-6-11(17)13(18)10-8-14-15-12(10)9-4-2-1-3-5-9/h1-5,8,11,13,16-18H,6-7H2,(H,14,15).
What are the key properties of 1-(5-phenyl-1H-pyrazol-4-yl)butane-1,2,4-triol?
1-(5-phenyl-1H-pyrazol-4-yl)butane-1,2,4-triol has a molecular weight of 248.28 g/mol, XLogP of 0.85, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-1H-pyrazol-4-yl)butane-1,2,4-triol is sourced from PubChem (CID 171873055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).