3,4-dihydroxy-4-[2-(1H-pyrazol-5-yl)phenyl]butanoic acid

C13H14N2O4 — CID 171878434

IUPAC3,4-dihydroxy-4-[2-(1H-pyrazol-5-yl)phenyl]butanoic acid
SMILESO=C(O)CC(O)C(O)c1ccccc1-c1ccn[nH]1
InChIInChI=1S/C13H14N2O4/c16-11(7-12(17)18)13(19)9-4-2-1-3-8(9)10-5-6-14-15-10/h1-6,11,13,16,19H,7H2,(H,14,15)(H,17,18)
InChIKeyYZQZOSRQSRZUKK-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.95
Rot. Bonds5

About 3,4-dihydroxy-4-[2-(1H-pyrazol-5-yl)phenyl]butanoic acid

3,4-dihydroxy-4-[2-(1H-pyrazol-5-yl)phenyl]butanoic acid (PubChem CID 171878434) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 3,4-dihydroxy-4-[2-(1H-pyrazol-5-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name3,4-dihydroxy-4-[2-(1H-pyrazol-5-yl)phenyl]butanoic acid
PubChem CID171878434
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name3,4-dihydroxy-4-[2-(1H-pyrazol-5-yl)phenyl]butanoic acid
SMILESO=C(O)CC(O)C(O)c1ccccc1-c1ccn[nH]1
InChIInChI=1S/C13H14N2O4/c16-11(7-12(17)18)13(19)9-4-2-1-3-8(9)10-5-6-14-15-10/h1-6,11,13,16,19H,7H2,(H,14,15)(H,17,18)
InChIKeyYZQZOSRQSRZUKK-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

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Related Compounds

4-bromo-1-[2-(1H-pyrazol-5-yl)phenyl]butane-1,2-diol
CID 171892768
3,4-dihydroxy-4-[4-(1H-pyrazol-5-yl)phenyl]butanoic acid
CID 171878428
3,4-dihydroxy-4-(5-phenyl-1H-pyrazol-4-yl)butanoic acid
CID 171878430
4-(2-ethenylphenyl)-3,4-dihydroxybutanoic acid
CID 171877228
4-(2-benzoylphenyl)-3,4-dihydroxybutanoic acid
CID 171878688
3,4-dihydroxy-4-pyridin-2-ylbutanoic acid
CID 171877086
4-(2,3-dimethylphenyl)-3,4-dihydroxybutanoic acid
CID 171877230
4-[2-(1H-pyrazol-5-yl)phenyl]but-3-enoic acid
CID 170484270
4-(2,3-difluorophenyl)-3,4-dihydroxybutanoic acid
CID 171877250
3,4-dihydroxy-4-[2-(trifluoromethoxy)phenyl]butanoic acid
CID 171878259
3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enoic acid
CID 67830462
4-(2-chloro-3-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877208

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-[2-(1H-pyrazol-5-yl)phenyl]butanoic acid?
The IUPAC name of 3,4-dihydroxy-4-[2-(1H-pyrazol-5-yl)phenyl]butanoic acid (CID 171878434) is 3,4-dihydroxy-4-[2-(1H-pyrazol-5-yl)phenyl]butanoic acid.
What is the SMILES notation for 3,4-dihydroxy-4-[2-(1H-pyrazol-5-yl)phenyl]butanoic acid?
The canonical SMILES for 3,4-dihydroxy-4-[2-(1H-pyrazol-5-yl)phenyl]butanoic acid is O=C(O)CC(O)C(O)c1ccccc1-c1ccn[nH]1.
What is the InChIKey of 3,4-dihydroxy-4-[2-(1H-pyrazol-5-yl)phenyl]butanoic acid?
The InChIKey is YZQZOSRQSRZUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c16-11(7-12(17)18)13(19)9-4-2-1-3-8(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-[2-(1H-pyrazol-5-yl)phenyl]butanoic acid?
3,4-dihydroxy-4-[2-(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-[2-(1H-pyrazol-5-yl)phenyl]butanoic acid is sourced from PubChem (CID 171878434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).