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

C22H22N4O4 — CID 986570

IUPAC3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-5-yl]propanoic acid
SMILESCCc1cc(-c2n[nH]c(CCC(=O)O)c2-c2nc3ccccc3n2C)c(O)cc1O
InChIInChI=1S/C22H22N4O4/c1-3-12-10-13(18(28)11-17(12)27)21-20(15(24-25-21)8-9-19(29)30)22-23-14-6-4-5-7-16(14)26(22)2/h4-7,10-11,27-28H,3,8-9H2,1-2H3,(H,24,25)(H,29,30)
InChIKeyVGOGVFHWIJPDAN-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.62
Rot. Bonds6

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

3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-5-yl]propanoic acid (PubChem CID 986570) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-5-yl]propanoic acid
PubChem CID986570
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-5-yl]propanoic acid
SMILESCCc1cc(-c2n[nH]c(CCC(=O)O)c2-c2nc3ccccc3n2C)c(O)cc1O
InChIInChI=1S/C22H22N4O4/c1-3-12-10-13(18(28)11-17(12)27)21-20(15(24-25-21)8-9-19(29)30)22-23-14-6-4-5-7-16(14)26(22)2/h4-7,10-11,27-28H,3,8-9H2,1-2H3,(H,24,25)(H,29,30)
InChIKeyVGOGVFHWIJPDAN-UHFFFAOYSA-N
XLogP3.62
TPSA124.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-5-yl]propanoic acid (CID 986570) is 3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-5-yl]propanoic acid is CCc1cc(-c2n[nH]c(CCC(=O)O)c2-c2nc3ccccc3n2C)c(O)cc1O.
What is the InChIKey of 3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-5-yl]propanoic acid?
The InChIKey is VGOGVFHWIJPDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-3-12-10-13(18(28)11-17(12)27)21-20(15(24-25-21)8-9-19(29)30)22-23-14-6-4-5-7-16(14)26(22)2/h4-7,10-11,27-28H,3,8-9H2,1-2H3,(H,24,25)(H,29,30).
What are the key properties of 3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-5-yl]propanoic acid?
3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-5-yl]propanoic acid has a molecular weight of 406.44 g/mol, XLogP of 3.62, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-5-yl]propanoic acid is sourced from PubChem (CID 986570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).