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

C24H27N3O4 — CID 135555151

IUPAC3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1
InChIInChI=1S/C24H27N3O4/c1-15(2)31-14-6-13-27-23(16-9-11-17(30-3)12-10-16)20-21(25-26-22(20)24(27)29)18-7-4-5-8-19(18)28/h4-5,7-12,15,23,28H,6,13-14H2,1-3H3,(H,25,26)
InChIKeyDOVZQAUWHRBNLM-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.15
Rot. Bonds8

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

3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135555151) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135555151
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1
InChIInChI=1S/C24H27N3O4/c1-15(2)31-14-6-13-27-23(16-9-11-17(30-3)12-10-16)20-21(25-26-22(20)24(27)29)18-7-4-5-8-19(18)28/h4-5,7-12,15,23,28H,6,13-14H2,1-3H3,(H,25,26)
InChIKeyDOVZQAUWHRBNLM-UHFFFAOYSA-N
XLogP4.15
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.15
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-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135555151) is 3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-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-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(C2c3c(-c4ccccc4O)n[nH]c3C(=O)N2CCCOC(C)C)cc1.
What is the InChIKey of 3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is DOVZQAUWHRBNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-15(2)31-14-6-13-27-23(16-9-11-17(30-3)12-10-16)20-21(25-26-22(20)24(27)29)18-7-4-5-8-19(18)28/h4-5,7-12,15,23,28H,6,13-14H2,1-3H3,(H,25,26).
What are the key properties of 3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
3-(2-hydroxyphenyl)-4-(4-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 421.50 g/mol, XLogP of 4.15, 8 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-methoxyphenyl)-5-(3-propan-2-yloxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135555151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).