(4R)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C29H27N3O4 — CID 136767186

IUPAC(4R)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2ccc(OCc3ccccc3)cc2)N1C[C@@H]1CCCO1
InChIInChI=1S/C29H27N3O4/c33-24-11-5-4-10-23(24)26-25-27(31-30-26)29(34)32(17-22-9-6-16-35-22)28(25)20-12-14-21(15-13-20)36-18-19-7-2-1-3-8-19/h1-5,7-8,10-15,22,28,33H,6,9,16-18H2,(H,30,31)/t22-,28+/m0/s1
InChIKeyVQRYIQJXEGVELH-RBISFHTESA-N
MW481.55 g/mol
LogP5.09
Rot. Bonds7

About (4R)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

(4R)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136767186) has the molecular formula C29H27N3O4 and a molecular weight of 481.55 g/mol. Its IUPAC name is (4R)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4R)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID136767186
Molecular FormulaC29H27N3O4
Molecular Weight481.55 g/mol
Exact Mass481.20
IUPAC Name(4R)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESO=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2ccc(OCc3ccccc3)cc2)N1C[C@@H]1CCCO1
InChIInChI=1S/C29H27N3O4/c33-24-11-5-4-10-23(24)26-25-27(31-30-26)29(34)32(17-22-9-6-16-35-22)28(25)20-12-14-21(15-13-20)36-18-19-7-2-1-3-8-19/h1-5,7-8,10-15,22,28,33H,6,9,16-18H2,(H,30,31)/t22-,28+/m0/s1
InChIKeyVQRYIQJXEGVELH-RBISFHTESA-N
XLogP5.09
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.55
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-bromophenyl)-3-(2-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657032
(4R)-4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767194
3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(pyridin-3-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675239
(4R)-3-(2-hydroxyphenyl)-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-5-[[(2S)-oxolan-2-yl]methyl]-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767190
4-(3-ethoxy-4-phenylmethoxyphenyl)-3-(2-hydroxy-4,6-dimethylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135786226
4-(3-ethoxy-4-hydroxyphenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855494
4-(4-chlorophenyl)-5-(oxolan-2-ylmethyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855571
(4E)-4-[hydroxy(phenyl)methylidene]-1-(oxolan-2-ylmethyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 6120962
3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-4-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856185
3-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-4-(4-propoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856922
3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-(oxolan-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858353
(5S)-4-[(4-fluorophenyl)-hydroxymethylidene]-1-[[(2S)-oxolan-2-yl]methyl]-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
CID 1033346

Frequently Asked Questions

What is the IUPAC name of (4R)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4R)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136767186) is (4R)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4R)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4R)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is O=C1c2[nH]nc(-c3ccccc3O)c2[C@@H](c2ccc(OCc3ccccc3)cc2)N1C[C@@H]1CCCO1.
What is the InChIKey of (4R)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is VQRYIQJXEGVELH-RBISFHTESA-N. The full InChI is InChI=1S/C29H27N3O4/c33-24-11-5-4-10-23(24)26-25-27(31-30-26)29(34)32(17-22-9-6-16-35-22)28(25)20-12-14-21(15-13-20)36-18-19-7-2-1-3-8-19/h1-5,7-8,10-15,22,28,33H,6,9,16-18H2,(H,30,31)/t22-,28+/m0/s1.
What are the key properties of (4R)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4R)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 481.55 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(2-hydroxyphenyl)-5-[[(2S)-oxolan-2-yl]methyl]-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136767186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).