(2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-(2-methoxyphenyl)propan-1-one

C20H21F2N5O5S — CID 164931947

About (2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-(2-methoxyphenyl)propan-1-one

(2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-(2-methoxyphenyl)propan-1-one (PubChem CID 164931947) has the molecular formula C20H21F2N5O5S and a molecular weight of 481.48 g/mol. Its IUPAC name is (2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-(2-methoxyphenyl)propan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-(2-methoxyphenyl)propan-1-one
• PubChem CID: 164931947
• Molecular Formula: C20H21F2N5O5S
• Molecular Weight: 481.48 g/mol
• Exact Mass: 481.12
• IUPAC Name: (2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-(2-methoxyphenyl)propan-1-one
• SMILES: COc1ccccc1[C@H](CO)C(=O)N1Cc2cn(S(=O)(=O)c3cnn(CC(F)F)c3)nc2C1
• InChI: InChI=1S/C20H21F2N5O5S/c1-32-18-5-3-2-4-15(18)16(12-28)20(29)25-7-13-8-27(24-17(13)10-25)33(30,31)14-6-23-26(9-14)11-19(21)22/h2-6,8-9,16,19,28H,7,10-12H2,1H3/t16-/m0/s1
• InChIKey: KXTCQBWLTLWQDO-INIZCTEOSA-N
• XLogP: 1.21
• TPSA: 119.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.48
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-(2-methoxyphenyl)propan-1-one?

The IUPAC name of (2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-(2-methoxyphenyl)propan-1-one (CID 164931947) is (2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-(2-methoxyphenyl)propan-1-one.

What is the SMILES notation for (2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-(2-methoxyphenyl)propan-1-one?

The canonical SMILES for (2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-(2-methoxyphenyl)propan-1-one is COc1ccccc1[C@H](CO)C(=O)N1Cc2cn(S(=O)(=O)c3cnn(CC(F)F)c3)nc2C1.

What is the InChIKey of (2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-(2-methoxyphenyl)propan-1-one?

The InChIKey is KXTCQBWLTLWQDO-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21F2N5O5S/c1-32-18-5-3-2-4-15(18)16(12-28)20(29)25-7-13-8-27(24-17(13)10-25)33(30,31)14-6-23-26(9-14)11-19(21)22/h2-6,8-9,16,19,28H,7,10-12H2,1H3/t16-/m0/s1.

What are the key properties of (2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-(2-methoxyphenyl)propan-1-one?

(2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-(2-methoxyphenyl)propan-1-one has a molecular weight of 481.48 g/mol, XLogP of 1.21, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[2-[1-(2,2-difluoroethyl)pyrazol-4-yl]sulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-3-hydroxy-2-(2-methoxyphenyl)propan-1-one is sourced from PubChem (CID 164931947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).