3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

C26H25N3O3S — CID 58365251

IUPAC3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ccccc1C1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C26H25N3O3S/c1-26(2,15-30)24-21-22(27-28-24)25(31)29(23(21)19-6-4-5-7-20(19)32-3)18-10-8-16(9-11-18)17-12-13-33-14-17/h4-14,23,30H,15H2,1-3H3,(H,27,28)
InChIKeyLOUCUHNCGCXYRF-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.17
Rot. Bonds6

About 3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365251) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is 3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365251
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ccccc1C1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C26H25N3O3S/c1-26(2,15-30)24-21-22(27-28-24)25(31)29(23(21)19-6-4-5-7-20(19)32-3)18-10-8-16(9-11-18)17-12-13-33-14-17/h4-14,23,30H,15H2,1-3H3,(H,27,28)
InChIKeyLOUCUHNCGCXYRF-UHFFFAOYSA-N
XLogP5.17
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.57
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365251) is 3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is COc1ccccc1C1c2c(n[nH]c2C(C)(C)CO)C(=O)N1c1ccc(-c2ccsc2)cc1.
What is the InChIKey of 3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is LOUCUHNCGCXYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-26(2,15-30)24-21-22(27-28-24)25(31)29(23(21)19-6-4-5-7-20(19)32-3)18-10-8-16(9-11-18)17-12-13-33-14-17/h4-14,23,30H,15H2,1-3H3,(H,27,28).
What are the key properties of 3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 459.57 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-2-methylpropan-2-yl)-4-(2-methoxyphenyl)-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).