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

C28H27N3O5 — CID 135458525

IUPAC3-(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)c2C1c1ccc(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)
InChIKeyCNJVXUKDCLEECO-UHFFFAOYSA-N
MW485.54 g/mol
LogP4.56
Rot. Bonds9

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

3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135458525) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135458525
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name3-(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)c2C1c1ccc(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)
InChIKeyCNJVXUKDCLEECO-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135458525) is 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 3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 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)c2C1c1ccc(OCc2ccccc2)c(OC)c1.
What is the InChIKey of 3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is CNJVXUKDCLEECO-UHFFFAOYSA-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).
What are the key properties of 3-(2-hydroxyphenyl)-5-(2-methoxyethyl)-4-(3-methoxy-4-phenylmethoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
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 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 135458525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).