4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C25H22N4O3 — CID 135546777

IUPAC4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1
InChIInChI=1S/C25H22N4O3/c1-2-32-18-9-7-17(8-10-18)24-21-22(19-5-3-4-6-20(19)30)27-28-23(21)25(31)29(24)15-16-11-13-26-14-12-16/h3-14,24,30H,2,15H2,1H3,(H,27,28)
InChIKeyURHWTNDSYYXVEK-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.32
Rot. Bonds6

About 4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135546777) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135546777
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCOc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1
InChIInChI=1S/C25H22N4O3/c1-2-32-18-9-7-17(8-10-18)24-21-22(19-5-3-4-6-20(19)30)27-28-23(21)25(31)29(24)15-16-11-13-26-14-12-16/h3-14,24,30H,2,15H2,1H3,(H,27,28)
InChIKeyURHWTNDSYYXVEK-UHFFFAOYSA-N
XLogP4.32
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135546777) is 4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCOc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc1.
What is the InChIKey of 4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is URHWTNDSYYXVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-2-32-18-9-7-17(8-10-18)24-21-22(19-5-3-4-6-20(19)30)27-28-23(21)25(31)29(24)15-16-11-13-26-14-12-16/h3-14,24,30H,2,15H2,1H3,(H,27,28).
What are the key properties of 4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 426.48 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135546777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).