3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanoic acid

C13H14N2O4 — CID 171878430

IUPAC3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanoic acid
SMILESO=C(O)CC(O)C(O)c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C13H14N2O4/c16-10(6-11(17)18)13(19)9-7-14-15-12(9)8-4-2-1-3-5-8/h1-5,7,10,13,16,19H,6H2,(H,14,15)(H,17,18)
InChIKeyHOOIECJOMQBUNB-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.95
Rot. Bonds5

About 3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanoic acid

3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanoic acid (PubChem CID 171878430) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanoic acid
PubChem CID171878430
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanoic acid
SMILESO=C(O)CC(O)C(O)c1cn[nH]c1-c1ccccc1
InChIInChI=1S/C13H14N2O4/c16-10(6-11(17)18)13(19)9-7-14-15-12(9)8-4-2-1-3-5-8/h1-5,7,10,13,16,19H,6H2,(H,14,15)(H,17,18)
InChIKeyHOOIECJOMQBUNB-UHFFFAOYSA-N
XLogP0.95
TPSA106.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanenitrile
CID 171901720
1-(5-phenyl-1H-pyrazol-4-yl)butane-1,2,4-triol
CID 171873055
2,3-dihydroxy-3-(5-phenyl-1H-pyrazol-4-yl)propanoic acid
CID 170824711
3,4-dihydroxy-4-[2-(1H-pyrazol-5-yl)phenyl]butanoic acid
CID 171878434
3-bromo-1-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]propane-1,2-diol
CID 171861357
4-(2-ethenylphenyl)-3,4-dihydroxybutanoic acid
CID 171877228
N-[3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropyl]acetamide
CID 170831436
3-(5-phenyl-1H-pyrazol-4-yl)propanoic acid
CID 23006026
3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropanamide
CID 171869553
2-(5-bromo-2-pyridinyl)-1-(5-phenyl-1H-pyrazol-4-yl)ethanol
CID 104802318
tert-butyl N-[3-[5-(3-fluorophenyl)-1H-pyrazol-4-yl]-2,3-dihydroxypropyl]carbamate
CID 170833493
5-(4-phenylphenyl)-1H-pyrazole-4-carboxylic acid
CID 28948764

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanoic acid?
The IUPAC name of 3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanoic acid (CID 171878430) is 3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanoic acid.
What is the SMILES notation for 3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanoic acid?
The canonical SMILES for 3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanoic acid is O=C(O)CC(O)C(O)c1cn[nH]c1-c1ccccc1.
What is the InChIKey of 3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanoic acid?
The InChIKey is HOOIECJOMQBUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-10(6-11(17)18)13(19)9-7-14-15-12(9)8-4-2-1-3-5-8/h1-5,7,10,13,16,19H,6H2,(H,14,15)(H,17,18).
What are the key properties of 3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanoic acid?
3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanoic acid has a molecular weight of 262.26 g/mol, XLogP of 0.95, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanoic acid is sourced from PubChem (CID 171878430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).