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

C22H21N4O4- — CID 5191529

IUPAC3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-5-yl]propanoate
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)/p-1
InChIKeyVGOGVFHWIJPDAN-UHFFFAOYSA-M
MW405.43 g/mol
LogP2.29
Rot. Bonds6

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

3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-5-yl]propanoate (PubChem CID 5191529) has the molecular formula C22H21N4O4- and a molecular weight of 405.43 g/mol. Its IUPAC name is 3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-5-yl]propanoate.

Molecular Properties

Compound Name3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-5-yl]propanoate
PubChem CID5191529
Molecular FormulaC22H21N4O4-
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-5-yl]propanoate
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)/p-1
InChIKeyVGOGVFHWIJPDAN-UHFFFAOYSA-M
XLogP2.29
TPSA127.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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]propanoate?
The IUPAC name of 3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-5-yl]propanoate (CID 5191529) is 3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-5-yl]propanoate.
What is the SMILES notation for 3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-5-yl]propanoate?
The canonical SMILES for 3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-5-yl]propanoate 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]propanoate?
The InChIKey is VGOGVFHWIJPDAN-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-5-yl]propanoate?
3-[3-(5-ethyl-2,4-dihydroxyphenyl)-4-(1-methylbenzimidazol-2-yl)-1H-pyrazol-5-yl]propanoate has a molecular weight of 405.43 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 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-(1-methylbenzimidazol-2-yl)-1H-pyrazol-5-yl]propanoate is sourced from PubChem (CID 5191529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).