3-[4-(1,2-dihydroxyethyl)phenyl]-1H-pyrazole-5-carboxylic acid

C12H12N2O4 — CID 117373000

IUPAC3-[4-(1,2-dihydroxyethyl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C(O)CO)cc2)n[nH]1
InChIInChI=1S/C12H12N2O4/c15-6-11(16)8-3-1-7(2-4-8)9-5-10(12(17)18)14-13-9/h1-5,11,15-16H,6H2,(H,13,14)(H,17,18)
InChIKeyCMDWLFOLDPNXKD-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.80
Rot. Bonds4

About 3-[4-(1,2-dihydroxyethyl)phenyl]-1H-pyrazole-5-carboxylic acid

3-[4-(1,2-dihydroxyethyl)phenyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 117373000) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-[4-(1,2-dihydroxyethyl)phenyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(1,2-dihydroxyethyl)phenyl]-1H-pyrazole-5-carboxylic acid
PubChem CID117373000
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3-[4-(1,2-dihydroxyethyl)phenyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C(O)CO)cc2)n[nH]1
InChIInChI=1S/C12H12N2O4/c15-6-11(16)8-3-1-7(2-4-8)9-5-10(12(17)18)14-13-9/h1-5,11,15-16H,6H2,(H,13,14)(H,17,18)
InChIKeyCMDWLFOLDPNXKD-UHFFFAOYSA-N
XLogP0.80
TPSA106.44 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[4-(1,2-dihydroxyethyl)phenyl]-1H-pyrazole-5-carboxylic 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-(2-hydroxypropyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117367670
3-[4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 171896606
3-[4-(2,2-difluoroethyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117383204
3-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-2-hydroxyethyl]-1H-pyrazole-5-carboxamide
CID 112814117
3-(2H-benzotriazol-5-yl)-1H-pyrazole-5-carboxylic acid
CID 117329834
3-[3-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrazole-5-carboxylic acid
CID 115111319
3-[4-(2,2-difluoropropyl)phenyl]-1H-pyrazole-5-carboxylic acid
CID 117419278
3-[4-(4-chlorophenoxy)phenyl]-1H-pyrazole-5-carboxylic acid
CID 131955014
3-(1,3-dihydro-2-benzofuran-5-yl)-1H-pyrazole-5-carboxylic acid
CID 82390931
3-(3-phenyl-4-propan-2-ylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117491617
3-(3-bromo-4-fluorophenyl)-1H-pyrazole-5-carboxylic acid
CID 64592596
3-(3-hydroxy-4-methylphenyl)-1H-pyrazole-5-carboxylic acid
CID 117310670

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,2-dihydroxyethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[4-(1,2-dihydroxyethyl)phenyl]-1H-pyrazole-5-carboxylic acid (CID 117373000) is 3-[4-(1,2-dihydroxyethyl)phenyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(1,2-dihydroxyethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(1,2-dihydroxyethyl)phenyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc(C(O)CO)cc2)n[nH]1.
What is the InChIKey of 3-[4-(1,2-dihydroxyethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is CMDWLFOLDPNXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c15-6-11(16)8-3-1-7(2-4-8)9-5-10(12(17)18)14-13-9/h1-5,11,15-16H,6H2,(H,13,14)(H,17,18).
What are the key properties of 3-[4-(1,2-dihydroxyethyl)phenyl]-1H-pyrazole-5-carboxylic acid?
3-[4-(1,2-dihydroxyethyl)phenyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 248.24 g/mol, XLogP of 0.80, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,2-dihydroxyethyl)phenyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 117373000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).