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

C30H31N3O4 — CID 135458527

IUPAC3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H31N3O4/c1-20(2)36-18-8-17-33-29(22-13-15-23(16-14-22)37-19-21-9-4-3-5-10-21)26-27(31-32-28(26)30(33)35)24-11-6-7-12-25(24)34/h3-7,9-16,20,29,34H,8,17-19H2,1-2H3,(H,31,32)
InChIKeyRTOFXICGZBXNHH-UHFFFAOYSA-N
MW497.60 g/mol
LogP5.72
Rot. Bonds10

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

3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135458527) has the molecular formula C30H31N3O4 and a molecular weight of 497.60 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135458527
Molecular FormulaC30H31N3O4
Molecular Weight497.60 g/mol
Exact Mass497.23
IUPAC Name3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H31N3O4/c1-20(2)36-18-8-17-33-29(22-13-15-23(16-14-22)37-19-21-9-4-3-5-10-21)26-27(31-32-28(26)30(33)35)24-11-6-7-12-25(24)34/h3-7,9-16,20,29,34H,8,17-19H2,1-2H3,(H,31,32)
InChIKeyRTOFXICGZBXNHH-UHFFFAOYSA-N
XLogP5.72
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135458527) is 3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CC(C)OCCCN1C(=O)c2[nH]nc(-c3ccccc3O)c2C1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is RTOFXICGZBXNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O4/c1-20(2)36-18-8-17-33-29(22-13-15-23(16-14-22)37-19-21-9-4-3-5-10-21)26-27(31-32-28(26)30(33)35)24-11-6-7-12-25(24)34/h3-7,9-16,20,29,34H,8,17-19H2,1-2H3,(H,31,32).
What are the key properties of 3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(2-hydroxyphenyl)-4-(4-phenylmethoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 497.60 g/mol, XLogP of 5.72, 10 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-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135458527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).