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

C26H24N4O5 — CID 4893152

IUPAC3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc(OC)c1OC
InChIInChI=1S/C26H24N4O5/c1-33-19-12-16(13-20(34-2)25(19)35-3)24-21-22(17-6-4-5-7-18(17)31)28-29-23(21)26(32)30(24)14-15-8-10-27-11-9-15/h4-13,24,31H,14H2,1-3H3,(H,28,29)
InChIKeyCPDCUYIZYMTJFK-UHFFFAOYSA-N
MW472.50 g/mol
LogP3.95
Rot. Bonds7

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

3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 4893152) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID4893152
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1cc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc(OC)c1OC
InChIInChI=1S/C26H24N4O5/c1-33-19-12-16(13-20(34-2)25(19)35-3)24-21-22(17-6-4-5-7-18(17)31)28-29-23(21)26(32)30(24)14-15-8-10-27-11-9-15/h4-13,24,31H,14H2,1-3H3,(H,28,29)
InChIKeyCPDCUYIZYMTJFK-UHFFFAOYSA-N
XLogP3.95
TPSA109.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 4893152) is 3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1cc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2Cc2ccncc2)cc(OC)c1OC.
What is the InChIKey of 3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is CPDCUYIZYMTJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-33-19-12-16(13-20(34-2)25(19)35-3)24-21-22(17-6-4-5-7-18(17)31)28-29-23(21)26(32)30(24)14-15-8-10-27-11-9-15/h4-13,24,31H,14H2,1-3H3,(H,28,29).
What are the key properties of 3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 472.50 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-5-(pyridin-4-ylmethyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 4893152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).