(5-ethylsulfonyl-2-propan-2-yloxyphenyl)-[2-(3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone

C24H27N3O4S — CID 118479215

IUPAC(5-ethylsulfonyl-2-propan-2-yloxyphenyl)-[2-(3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
SMILESCCS(=O)(=O)c1ccc(OC(C)C)c(C(=O)N2Cc3cn(-c4cccc(C)c4)nc3C2)c1
InChIInChI=1S/C24H27N3O4S/c1-5-32(29,30)20-9-10-23(31-16(2)3)21(12-20)24(28)26-13-18-14-27(25-22(18)15-26)19-8-6-7-17(4)11-19/h6-12,14,16H,5,13,15H2,1-4H3
InChIKeyPGUACIKXMVHNGY-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.92
Rot. Bonds6

About (5-ethylsulfonyl-2-propan-2-yloxyphenyl)-[2-(3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone

(5-ethylsulfonyl-2-propan-2-yloxyphenyl)-[2-(3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone (PubChem CID 118479215) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is (5-ethylsulfonyl-2-propan-2-yloxyphenyl)-[2-(3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone.

Molecular Properties

Compound Name(5-ethylsulfonyl-2-propan-2-yloxyphenyl)-[2-(3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
PubChem CID118479215
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name(5-ethylsulfonyl-2-propan-2-yloxyphenyl)-[2-(3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone
SMILESCCS(=O)(=O)c1ccc(OC(C)C)c(C(=O)N2Cc3cn(-c4cccc(C)c4)nc3C2)c1
InChIInChI=1S/C24H27N3O4S/c1-5-32(29,30)20-9-10-23(31-16(2)3)21(12-20)24(28)26-13-18-14-27(25-22(18)15-26)19-8-6-7-17(4)11-19/h6-12,14,16H,5,13,15H2,1-4H3
InChIKeyPGUACIKXMVHNGY-UHFFFAOYSA-N
XLogP3.92
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5-ethylsulfonyl-2-propan-2-yloxyphenyl)-[2-(3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
The IUPAC name of (5-ethylsulfonyl-2-propan-2-yloxyphenyl)-[2-(3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone (CID 118479215) is (5-ethylsulfonyl-2-propan-2-yloxyphenyl)-[2-(3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone.
What is the SMILES notation for (5-ethylsulfonyl-2-propan-2-yloxyphenyl)-[2-(3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
The canonical SMILES for (5-ethylsulfonyl-2-propan-2-yloxyphenyl)-[2-(3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone is CCS(=O)(=O)c1ccc(OC(C)C)c(C(=O)N2Cc3cn(-c4cccc(C)c4)nc3C2)c1.
What is the InChIKey of (5-ethylsulfonyl-2-propan-2-yloxyphenyl)-[2-(3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
The InChIKey is PGUACIKXMVHNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-5-32(29,30)20-9-10-23(31-16(2)3)21(12-20)24(28)26-13-18-14-27(25-22(18)15-26)19-8-6-7-17(4)11-19/h6-12,14,16H,5,13,15H2,1-4H3.
What are the key properties of (5-ethylsulfonyl-2-propan-2-yloxyphenyl)-[2-(3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone?
(5-ethylsulfonyl-2-propan-2-yloxyphenyl)-[2-(3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone has a molecular weight of 453.56 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethylsulfonyl-2-propan-2-yloxyphenyl)-[2-(3-methylphenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]methanone is sourced from PubChem (CID 118479215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).