(4S)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C28H27N3O5 — CID 136810814

IUPAC(4S)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C28H27N3O5/c1-34-15-14-31-27(24-25(29-30-26(24)28(31)33)20-10-6-7-11-21(20)32)19-12-13-22(23(16-19)35-2)36-17-18-8-4-3-5-9-18/h3-13,16,27,32H,14-15,17H2,1-2H3,(H,29,30)/t27-/m0/s1
InChIKeyCNJVXUKDCLEECO-MHZLTWQESA-N
MW485.54 g/mol
LogP4.56
Rot. Bonds9

About (4S)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

(4S)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 136810814) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is (4S)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name(4S)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID136810814
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name(4S)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C28H27N3O5/c1-34-15-14-31-27(24-25(29-30-26(24)28(31)33)20-10-6-7-11-21(20)32)19-12-13-22(23(16-19)35-2)36-17-18-8-4-3-5-9-18/h3-13,16,27,32H,14-15,17H2,1-2H3,(H,29,30)/t27-/m0/s1
InChIKeyCNJVXUKDCLEECO-MHZLTWQESA-N
XLogP4.56
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767459
5-(3-ethoxypropyl)-3-(2-hydroxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135675360
5-(2-methoxyethyl)-3-(4-methoxyphenyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43859334
3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3,4,5-trimethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 4885765
4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555271
(4R)-4-(4-hexoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-methoxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767354
(4R)-4-(3-ethoxy-4-hydroxyphenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136902829
4-(3-methoxy-4-phenylmethoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856108
4-(4-ethoxy-3-methoxyphenyl)-5-(2-hydroxyethyl)-3-(2-hydroxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657178
(4R)-4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767456
4-(3,4-dimethoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135657151
(4R)-4-(3,4-dichlorophenyl)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136810811

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of (4S)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 136810814) is (4S)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for (4S)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for (4S)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1.
What is the InChIKey of (4S)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is CNJVXUKDCLEECO-MHZLTWQESA-N. The full InChI is InChI=1S/C28H27N3O5/c1-34-15-14-31-27(24-25(29-30-26(24)28(31)33)20-10-6-7-11-21(20)32)19-12-13-22(23(16-19)35-2)36-17-18-8-4-3-5-9-18/h3-13,16,27,32H,14-15,17H2,1-2H3,(H,29,30)/t27-/m0/s1.
What are the key properties of (4S)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
(4S)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 485.54 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 136810814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).