4-(3,4-diethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C23H25N3O5 — CID 135555229

IUPAC4-(3,4-diethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCO)cc1OCC
InChIInChI=1S/C23H25N3O5/c1-3-30-17-10-9-14(13-18(17)31-4-2)22-19-20(15-7-5-6-8-16(15)28)24-25-21(19)23(29)26(22)11-12-27/h5-10,13,22,27-28H,3-4,11-12H2,1-2H3,(H,24,25)
InChIKeyTZQWDFJGGWNPFN-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.12
Rot. Bonds8

About 4-(3,4-diethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(3,4-diethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135555229) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-(3,4-diethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(3,4-diethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135555229
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name4-(3,4-diethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCO)cc1OCC
InChIInChI=1S/C23H25N3O5/c1-3-30-17-10-9-14(13-18(17)31-4-2)22-19-20(15-7-5-6-8-16(15)28)24-25-21(19)23(29)26(22)11-12-27/h5-10,13,22,27-28H,3-4,11-12H2,1-2H3,(H,24,25)
InChIKeyTZQWDFJGGWNPFN-UHFFFAOYSA-N
XLogP3.12
TPSA107.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(3,4-diethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135555229) is 4-(3,4-diethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(3,4-diethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(3,4-diethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCO)cc1OCC.
What is the InChIKey of 4-(3,4-diethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is TZQWDFJGGWNPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-3-30-17-10-9-14(13-18(17)31-4-2)22-19-20(15-7-5-6-8-16(15)28)24-25-21(19)23(29)26(22)11-12-27/h5-10,13,22,27-28H,3-4,11-12H2,1-2H3,(H,24,25).
What are the key properties of 4-(3,4-diethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(3,4-diethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 423.47 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-diethoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135555229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).