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

C27H27N3O4S2 — CID 58365456

IUPAC4-[2-(2-methylsulfonylethoxy)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)c1[nH]nc2c1C(c1ccccc1OCCS(C)(=O)=O)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIInChI=1S/C27H27N3O4S2/c1-17(2)24-23-25(29-28-24)27(31)30(20-10-8-18(9-11-20)19-12-14-35-16-19)26(23)21-6-4-5-7-22(21)34-13-15-36(3,32)33/h4-12,14,16-17,26H,13,15H2,1-3H3,(H,28,29)
InChIKeyIQEUQZTZOVJAAI-UHFFFAOYSA-N
MW521.66 g/mol
LogP5.43
Rot. Bonds8

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

4-[2-(2-methylsulfonylethoxy)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (PubChem CID 58365456) has the molecular formula C27H27N3O4S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is 4-[2-(2-methylsulfonylethoxy)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name4-[2-(2-methylsulfonylethoxy)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
PubChem CID58365456
Molecular FormulaC27H27N3O4S2
Molecular Weight521.66 g/mol
Exact Mass521.14
IUPAC Name4-[2-(2-methylsulfonylethoxy)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
SMILESCC(C)c1[nH]nc2c1C(c1ccccc1OCCS(C)(=O)=O)N(c1ccc(-c3ccsc3)cc1)C2=O
InChIInChI=1S/C27H27N3O4S2/c1-17(2)24-23-25(29-28-24)27(31)30(20-10-8-18(9-11-20)19-12-14-35-16-19)26(23)21-6-4-5-7-22(21)34-13-15-36(3,32)33/h4-12,14,16-17,26H,13,15H2,1-3H3,(H,28,29)
InChIKeyIQEUQZTZOVJAAI-UHFFFAOYSA-N
XLogP5.43
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylsulfonylethoxy)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 4-[2-(2-methylsulfonylethoxy)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one (CID 58365456) is 4-[2-(2-methylsulfonylethoxy)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 4-[2-(2-methylsulfonylethoxy)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 4-[2-(2-methylsulfonylethoxy)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is CC(C)c1[nH]nc2c1C(c1ccccc1OCCS(C)(=O)=O)N(c1ccc(-c3ccsc3)cc1)C2=O.
What is the InChIKey of 4-[2-(2-methylsulfonylethoxy)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is IQEUQZTZOVJAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S2/c1-17(2)24-23-25(29-28-24)27(31)30(20-10-8-18(9-11-20)19-12-14-35-16-19)26(23)21-6-4-5-7-22(21)34-13-15-36(3,32)33/h4-12,14,16-17,26H,13,15H2,1-3H3,(H,28,29).
What are the key properties of 4-[2-(2-methylsulfonylethoxy)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one?
4-[2-(2-methylsulfonylethoxy)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 521.66 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylsulfonylethoxy)phenyl]-3-propan-2-yl-5-(4-thiophen-3-ylphenyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 58365456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).