5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

C24H19N3O4S — CID 43859286

IUPAC5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2cccs2)N(Cc2ccc4c(c2)OCO4)C3=O)cc1
InChIInChI=1S/C24H19N3O4S/c1-29-16-7-5-15(6-8-16)21-20-22(26-25-21)24(28)27(23(20)19-3-2-10-32-19)12-14-4-9-17-18(11-14)31-13-30-17/h2-11,23H,12-13H2,1H3,(H,25,26)
InChIKeyNYLOFILRHSYXHZ-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.62
Rot. Bonds5

About 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one

5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (PubChem CID 43859286) has the molecular formula C24H19N3O4S and a molecular weight of 445.50 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
PubChem CID43859286
Molecular FormulaC24H19N3O4S
Molecular Weight445.50 g/mol
Exact Mass445.11
IUPAC Name5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
SMILESCOc1ccc(-c2n[nH]c3c2C(c2cccs2)N(Cc2ccc4c(c2)OCO4)C3=O)cc1
InChIInChI=1S/C24H19N3O4S/c1-29-16-7-5-15(6-8-16)21-20-22(26-25-21)24(28)27(23(20)19-3-2-10-32-19)12-14-4-9-17-18(11-14)31-13-30-17/h2-11,23H,12-13H2,1H3,(H,25,26)
InChIKeyNYLOFILRHSYXHZ-UHFFFAOYSA-N
XLogP4.62
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one (CID 43859286) is 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is COc1ccc(-c2n[nH]c3c2C(c2cccs2)N(Cc2ccc4c(c2)OCO4)C3=O)cc1.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
The InChIKey is NYLOFILRHSYXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4S/c1-29-16-7-5-15(6-8-16)21-20-22(26-25-21)24(28)27(23(20)19-3-2-10-32-19)12-14-4-9-17-18(11-14)31-13-30-17/h2-11,23H,12-13H2,1H3,(H,25,26).
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one?
5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one has a molecular weight of 445.50 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyl)-3-(4-methoxyphenyl)-4-thiophen-2-yl-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one is sourced from PubChem (CID 43859286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).