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

C29H22N4O3 — CID 135675236

IUPAC3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1Cc1cccnc1
InChIInChI=1S/C29H22N4O3/c34-24-14-5-4-13-23(24)26-25-27(32-31-26)29(35)33(18-19-8-7-15-30-17-19)28(25)20-9-6-12-22(16-20)36-21-10-2-1-3-11-21/h1-17,28,34H,18H2,(H,31,32)
InChIKeySQALJQANTCLPJV-UHFFFAOYSA-N
MW474.52 g/mol
LogP5.72
Rot. Bonds6

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

3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135675236) has the molecular formula C29H22N4O3 and a molecular weight of 474.52 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135675236
Molecular FormulaC29H22N4O3
Molecular Weight474.52 g/mol
Exact Mass474.17
IUPAC Name3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1Cc1cccnc1
InChIInChI=1S/C29H22N4O3/c34-24-14-5-4-13-23(24)26-25-27(32-31-26)29(35)33(18-19-8-7-15-30-17-19)28(25)20-9-6-12-22(16-20)36-21-10-2-1-3-11-21/h1-17,28,34H,18H2,(H,31,32)
InChIKeySQALJQANTCLPJV-UHFFFAOYSA-N
XLogP5.72
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135546775
3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135656989
3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675239
5-(furan-2-ylmethyl)-3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657010
4-(3,4-diethoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657165
(4R)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-phenoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767282
4-(4-butoxyphenyl)-3-(2-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675238
3-(2-hydroxyphenyl)-4-(4-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135546771
3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657167
3-(5-chloro-2-hydroxyphenyl)-4-(3-propoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135670264
3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-prop-2-enoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135587384
(4R)-3-(5-chloro-2-hydroxy-4-methylphenyl)-4-(3-chlorophenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 2026967

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135675236) is 3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1Cc1cccnc1.
What is the InChIKey of 3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is SQALJQANTCLPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O3/c34-24-14-5-4-13-23(24)26-25-27(32-31-26)29(35)33(18-19-8-7-15-30-17-19)28(25)20-9-6-12-22(16-20)36-21-10-2-1-3-11-21/h1-17,28,34H,18H2,(H,31,32).
What are the key properties of 3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 474.52 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135675236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).