5-butyl-4-(4-hydroxy-3-methoxyphenyl)-1-methyl-3-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one

C23H25N3O3 — CID 56959193

IUPAC5-butyl-4-(4-hydroxy-3-methoxyphenyl)-1-methyl-3-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCN1C(=O)c2c(c(-c3ccccc3)nn2C)C1c1ccc(O)c(OC)c1
InChIInChI=1S/C23H25N3O3/c1-4-5-13-26-21(16-11-12-17(27)18(14-16)29-3)19-20(15-9-7-6-8-10-15)24-25(2)22(19)23(26)28/h6-12,14,21,27H,4-5,13H2,1-3H3
InChIKeyXAYBMAWDBFWDFX-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.15
Rot. Bonds6

About 5-butyl-4-(4-hydroxy-3-methoxyphenyl)-1-methyl-3-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one

5-butyl-4-(4-hydroxy-3-methoxyphenyl)-1-methyl-3-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one (PubChem CID 56959193) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 5-butyl-4-(4-hydroxy-3-methoxyphenyl)-1-methyl-3-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-butyl-4-(4-hydroxy-3-methoxyphenyl)-1-methyl-3-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
PubChem CID56959193
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name5-butyl-4-(4-hydroxy-3-methoxyphenyl)-1-methyl-3-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one
SMILESCCCCN1C(=O)c2c(c(-c3ccccc3)nn2C)C1c1ccc(O)c(OC)c1
InChIInChI=1S/C23H25N3O3/c1-4-5-13-26-21(16-11-12-17(27)18(14-16)29-3)19-20(15-9-7-6-8-10-15)24-25(2)22(19)23(26)28/h6-12,14,21,27H,4-5,13H2,1-3H3
InChIKeyXAYBMAWDBFWDFX-UHFFFAOYSA-N
XLogP4.15
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-butyl-4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-phenyl-2H-pyrrol-5-one
CID 67121528
(4R)-5-benzyl-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-1-methyl-3-(4-methylphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 39835089
1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 3783942
4-(4-hydroxy-3-methoxyphenyl)-3-phenyl-5-(pyridin-2-ylmethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 56959472
(4E)-1-hexadecyl-5-(4-hydroxy-3-methoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]pyrrolidine-2,3-dione
CID 6238592
4-(3-ethoxy-4-hydroxyphenyl)-5-(3-imidazol-1-ylpropyl)-3-phenyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855507
(4R)-4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-(3-hydroxypropyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136767456
(4R)-4-(4-hydroxy-3-methoxyphenyl)-3-(2-hydroxy-5-methylphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 136903095
4-[(2S,3Z)-2-(4-hydroxy-3-methoxyphenyl)-3-[hydroxy(phenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 40641817
4-(4-butoxy-3-methoxyphenyl)-3-(2-hydroxyphenyl)-5-propyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 135555271
4-(4-butoxy-3-methoxyphenyl)-3-phenyl-5-(2-phenylethyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43855920
4-(3-ethoxy-4-hydroxyphenyl)-3-(4-methylphenyl)-5-pentyl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43856580

Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-(4-hydroxy-3-methoxyphenyl)-1-methyl-3-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-butyl-4-(4-hydroxy-3-methoxyphenyl)-1-methyl-3-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one (CID 56959193) is 5-butyl-4-(4-hydroxy-3-methoxyphenyl)-1-methyl-3-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-butyl-4-(4-hydroxy-3-methoxyphenyl)-1-methyl-3-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-butyl-4-(4-hydroxy-3-methoxyphenyl)-1-methyl-3-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one is CCCCN1C(=O)c2c(c(-c3ccccc3)nn2C)C1c1ccc(O)c(OC)c1.
What is the InChIKey of 5-butyl-4-(4-hydroxy-3-methoxyphenyl)-1-methyl-3-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is XAYBMAWDBFWDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-4-5-13-26-21(16-11-12-17(27)18(14-16)29-3)19-20(15-9-7-6-8-10-15)24-25(2)22(19)23(26)28/h6-12,14,21,27H,4-5,13H2,1-3H3.
What are the key properties of 5-butyl-4-(4-hydroxy-3-methoxyphenyl)-1-methyl-3-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one?
5-butyl-4-(4-hydroxy-3-methoxyphenyl)-1-methyl-3-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 391.47 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-(4-hydroxy-3-methoxyphenyl)-1-methyl-3-phenyl-4H-pyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 56959193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).