3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-pyrazol-5-yl]propanoic acid

C22H20N4O4S — CID 4850913

IUPAC3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-pyrazol-5-yl]propanoic acid
SMILESCCc1cc(-c2n[nH]c(CCC(=O)O)c2-c2nnc(-c3ccccc3)s2)c(O)cc1O
InChIInChI=1S/C22H20N4O4S/c1-2-12-10-14(17(28)11-16(12)27)20-19(15(23-24-20)8-9-18(29)30)22-26-25-21(31-22)13-6-4-3-5-7-13/h3-7,10-11,27-28H,2,8-9H2,1H3,(H,23,24)(H,29,30)
InChIKeyVUUBYHHHABSWNI-UHFFFAOYSA-N
MW436.49 g/mol
LogP4.25
Rot. Bonds7

About 3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-pyrazol-5-yl]propanoic acid

3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-pyrazol-5-yl]propanoic acid (PubChem CID 4850913) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-pyrazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-pyrazol-5-yl]propanoic acid
PubChem CID4850913
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-pyrazol-5-yl]propanoic acid
SMILESCCc1cc(-c2n[nH]c(CCC(=O)O)c2-c2nnc(-c3ccccc3)s2)c(O)cc1O
InChIInChI=1S/C22H20N4O4S/c1-2-12-10-14(17(28)11-16(12)27)20-19(15(23-24-20)8-9-18(29)30)22-26-25-21(31-22)13-6-4-3-5-7-13/h3-7,10-11,27-28H,2,8-9H2,1H3,(H,23,24)(H,29,30)
InChIKeyVUUBYHHHABSWNI-UHFFFAOYSA-N
XLogP4.25
TPSA132.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-pyrazol-5-yl]propanoic 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-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-pyrazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-pyrazol-5-yl]propanoic acid (CID 4850913) is 3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-pyrazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-pyrazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-pyrazol-5-yl]propanoic acid is CCc1cc(-c2n[nH]c(CCC(=O)O)c2-c2nnc(-c3ccccc3)s2)c(O)cc1O.
What is the InChIKey of 3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-pyrazol-5-yl]propanoic acid?
The InChIKey is VUUBYHHHABSWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-2-12-10-14(17(28)11-16(12)27)20-19(15(23-24-20)8-9-18(29)30)22-26-25-21(31-22)13-6-4-3-5-7-13/h3-7,10-11,27-28H,2,8-9H2,1H3,(H,23,24)(H,29,30).
What are the key properties of 3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-pyrazol-5-yl]propanoic acid?
3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-pyrazol-5-yl]propanoic acid has a molecular weight of 436.49 g/mol, XLogP of 4.25, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(5-phenyl-1,3,4-thiadiazol-2-yl)-1H-pyrazol-5-yl]propanoic acid is sourced from PubChem (CID 4850913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).