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

C13H14N2O4 — CID 171878428

IUPAC3,4-dihydroxy-4-[4-(1H-pyrazol-5-yl)phenyl]butanoic acid
SMILESO=C(O)CC(O)C(O)c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C13H14N2O4/c16-11(7-12(17)18)13(19)9-3-1-8(2-4-9)10-5-6-14-15-10/h1-6,11,13,16,19H,7H2,(H,14,15)(H,17,18)
InChIKeyOYIQMSHYCUNNCX-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.95
Rot. Bonds5

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

3,4-dihydroxy-4-[4-(1H-pyrazol-5-yl)phenyl]butanoic acid (PubChem CID 171878428) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 3,4-dihydroxy-4-[4-(1H-pyrazol-5-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-4-[4-(1H-pyrazol-5-yl)phenyl]butanoic acid
PubChem CID171878428
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name3,4-dihydroxy-4-[4-(1H-pyrazol-5-yl)phenyl]butanoic acid
SMILESO=C(O)CC(O)C(O)c1ccc(-c2ccn[nH]2)cc1
InChIInChI=1S/C13H14N2O4/c16-11(7-12(17)18)13(19)9-3-1-8(2-4-9)10-5-6-14-15-10/h1-6,11,13,16,19H,7H2,(H,14,15)(H,17,18)
InChIKeyOYIQMSHYCUNNCX-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-[4-(1H-pyrazol-5-yl)phenyl]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

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-[4-(1H-pyrazol-5-yl)phenyl]butanoic acid?
The IUPAC name of 3,4-dihydroxy-4-[4-(1H-pyrazol-5-yl)phenyl]butanoic acid (CID 171878428) is 3,4-dihydroxy-4-[4-(1H-pyrazol-5-yl)phenyl]butanoic acid.
What is the SMILES notation for 3,4-dihydroxy-4-[4-(1H-pyrazol-5-yl)phenyl]butanoic acid?
The canonical SMILES for 3,4-dihydroxy-4-[4-(1H-pyrazol-5-yl)phenyl]butanoic acid is O=C(O)CC(O)C(O)c1ccc(-c2ccn[nH]2)cc1.
What is the InChIKey of 3,4-dihydroxy-4-[4-(1H-pyrazol-5-yl)phenyl]butanoic acid?
The InChIKey is OYIQMSHYCUNNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-11(7-12(17)18)13(19)9-3-1-8(2-4-9)10-5-6-14-15-10/h1-6,11,13,16,19H,7H2,(H,14,15)(H,17,18).
What are the key properties of 3,4-dihydroxy-4-[4-(1H-pyrazol-5-yl)phenyl]butanoic acid?
3,4-dihydroxy-4-[4-(1H-pyrazol-5-yl)phenyl]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-[4-(1H-pyrazol-5-yl)phenyl]butanoic acid is sourced from PubChem (CID 171878428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).