5-[3-(hydroxymethyl)-4-thiophen-3-ylphenyl]-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one

C26H25N3O3S — CID 58365559

IUPAC5-[3-(hydroxymethyl)-4-thiophen-3-ylphenyl]-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)c(CO)c1
InChIInChI=1S/C26H25N3O3S/c1-15(2)23-22-24(28-27-23)26(31)29(25(22)20-6-4-5-7-21(20)32-3)18-8-9-19(17(12-18)13-30)16-10-11-33-14-16/h4-12,14-15,25,30H,13H2,1-3H3,(H,27,28)
InChIKeyRUVAAUVNDXHTED-UHFFFAOYSA-N
MW459.57 g/mol
LogP5.51
Rot. Bonds6

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

5-[3-(hydroxymethyl)-4-thiophen-3-ylphenyl]-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365559) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is 5-[3-(hydroxymethyl)-4-thiophen-3-ylphenyl]-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name5-[3-(hydroxymethyl)-4-thiophen-3-ylphenyl]-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365559
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name5-[3-(hydroxymethyl)-4-thiophen-3-ylphenyl]-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)c(CO)c1
InChIInChI=1S/C26H25N3O3S/c1-15(2)23-22-24(28-27-23)26(31)29(25(22)20-6-4-5-7-21(20)32-3)18-8-9-19(17(12-18)13-30)16-10-11-33-14-16/h4-12,14-15,25,30H,13H2,1-3H3,(H,27,28)
InChIKeyRUVAAUVNDXHTED-UHFFFAOYSA-N
XLogP5.51
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 ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(hydroxymethyl)-4-thiophen-3-ylphenyl]-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 5-[3-(hydroxymethyl)-4-thiophen-3-ylphenyl]-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365559) is 5-[3-(hydroxymethyl)-4-thiophen-3-ylphenyl]-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 5-[3-(hydroxymethyl)-4-thiophen-3-ylphenyl]-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 5-[3-(hydroxymethyl)-4-thiophen-3-ylphenyl]-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is COc1ccccc1C1c2c(n[nH]c2C(C)C)C(=O)N1c1ccc(-c2ccsc2)c(CO)c1.
What is the InChIKey of 5-[3-(hydroxymethyl)-4-thiophen-3-ylphenyl]-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is RUVAAUVNDXHTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-15(2)23-22-24(28-27-23)26(31)29(25(22)20-6-4-5-7-21(20)32-3)18-8-9-19(17(12-18)13-30)16-10-11-33-14-16/h4-12,14-15,25,30H,13H2,1-3H3,(H,27,28).
What are the key properties of 5-[3-(hydroxymethyl)-4-thiophen-3-ylphenyl]-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
5-[3-(hydroxymethyl)-4-thiophen-3-ylphenyl]-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 459.57 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(hydroxymethyl)-4-thiophen-3-ylphenyl]-4-(2-methoxyphenyl)-3-propan-2-yl-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).