4-(3-butoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C25H29N3O4 — CID 135546740

IUPAC4-(3-butoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCOc1cccc(C2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCOC)c1
InChIInChI=1S/C25H29N3O4/c1-4-5-12-32-18-8-6-7-17(15-18)24-21-22(19-14-16(2)9-10-20(19)29)26-27-23(21)25(30)28(24)11-13-31-3/h6-10,14-15,24,29H,4-5,11-13H2,1-3H3,(H,26,27)
InChIKeyAYKOCONLZNUJFU-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.46
Rot. Bonds9

About 4-(3-butoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

4-(3-butoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 135546740) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 4-(3-butoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name4-(3-butoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID135546740
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name4-(3-butoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCOc1cccc(C2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCOC)c1
InChIInChI=1S/C25H29N3O4/c1-4-5-12-32-18-8-6-7-17(15-18)24-21-22(19-14-16(2)9-10-20(19)29)26-27-23(21)25(30)28(24)11-13-31-3/h6-10,14-15,24,29H,4-5,11-13H2,1-3H3,(H,26,27)
InChIKeyAYKOCONLZNUJFU-UHFFFAOYSA-N
XLogP4.46
TPSA87.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.46
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 4-(3-butoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 4-(3-butoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 135546740) is 4-(3-butoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 4-(3-butoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 4-(3-butoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is CCCCOc1cccc(C2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CCOC)c1.
What is the InChIKey of 4-(3-butoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is AYKOCONLZNUJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-4-5-12-32-18-8-6-7-17(15-18)24-21-22(19-14-16(2)9-10-20(19)29)26-27-23(21)25(30)28(24)11-13-31-3/h6-10,14-15,24,29H,4-5,11-13H2,1-3H3,(H,26,27).
What are the key properties of 4-(3-butoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
4-(3-butoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 435.52 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-(2-methoxyethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 135546740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).