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

C30H24N4O3 — CID 135675239

IUPAC3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3O)c2C(c2ccc(OCc3ccccc3)cc2)N1Cc1cccnc1
InChIInChI=1S/C30H24N4O3/c35-25-11-5-4-10-24(25)27-26-28(33-32-27)30(36)34(18-21-9-6-16-31-17-21)29(26)22-12-14-23(15-13-22)37-19-20-7-2-1-3-8-20/h1-17,29,35H,18-19H2,(H,32,33)
InChIKeyBVFNBIXVFFOGAU-UHFFFAOYSA-N
MW488.55 g/mol
LogP5.50
Rot. Bonds7

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

3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135675239) has the molecular formula C30H24N4O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135675239
Molecular FormulaC30H24N4O3
Molecular Weight488.55 g/mol
Exact Mass488.18
IUPAC Name3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3O)c2C(c2ccc(OCc3ccccc3)cc2)N1Cc1cccnc1
InChIInChI=1S/C30H24N4O3/c35-25-11-5-4-10-24(25)27-26-28(33-32-27)30(36)34(18-21-9-6-16-31-17-21)29(26)22-12-14-23(15-13-22)37-19-20-7-2-1-3-8-20/h1-17,29,35H,18-19H2,(H,32,33)
InChIKeyBVFNBIXVFFOGAU-UHFFFAOYSA-N
XLogP5.50
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-phenyl-4-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856072
3-(2-hydroxyphenyl)-4-(3-phenoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675236
3-(2-hydroxyphenyl)-4-(4-propan-2-ylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657167
3-(2-hydroxyphenyl)-4-(3-hydroxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135546775
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-[[(2S)-oxolan-2-yl]methyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767186
(4S)-4-(4-fluorophenyl)-3-(2-hydroxy-5-methylphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135888267
2-[4-[5-[(4-chlorophenyl)methyl]-3-(2-hydroxyphenyl)-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]phenoxy]acetamide
CID 135675339
3-(4-methoxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-4-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859306
2-[4-[3-(2-hydroxyphenyl)-5-[(4-methoxyphenyl)methyl]-6-oxo-1,4-dihydropyrrolo[3,4-d]pyrazol-4-yl]phenoxy]acetamide
CID 135675228

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135675239) is 3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccccc3O)c2C(c2ccc(OCc3ccccc3)cc2)N1Cc1cccnc1.
What is the InChIKey of 3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is BVFNBIXVFFOGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O3/c35-25-11-5-4-10-24(25)27-26-28(33-32-27)30(36)34(18-21-9-6-16-31-17-21)29(26)22-12-14-23(15-13-22)37-19-20-7-2-1-3-8-20/h1-17,29,35H,18-19H2,(H,32,33).
What are the key properties of 3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 488.55 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135675239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).