propan-2-yl 3-[2-(difluoromethoxy)-5-methylsulfonylphenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate

C22H20F2N6O6S — CID 155410499

About propan-2-yl 3-[2-(difluoromethoxy)-5-methylsulfonylphenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate

propan-2-yl 3-[2-(difluoromethoxy)-5-methylsulfonylphenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate (PubChem CID 155410499) has the molecular formula C22H20F2N6O6S and a molecular weight of 534.50 g/mol. Its IUPAC name is propan-2-yl 3-[2-(difluoromethoxy)-5-methylsulfonylphenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-[2-(difluoromethoxy)-5-methylsulfonylphenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate
• PubChem CID: 155410499
• Molecular Formula: C22H20F2N6O6S
• Molecular Weight: 534.50 g/mol
• Exact Mass: 534.11
• IUPAC Name: propan-2-yl 3-[2-(difluoromethoxy)-5-methylsulfonylphenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate
• SMILES: CC(C)OC(=O)n1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(S(C)(=O)=O)ccc2OC(F)F)n1
• InChI: InChI=1S/C22H20F2N6O6S/c1-12(2)35-22(32)30-11-16(27-20(31)15-10-26-29-8-4-7-25-19(15)29)18(28-30)14-9-13(37(3,33)34)5-6-17(14)36-21(23)24/h4-12,21H,1-3H3,(H,27,31)
• InChIKey: HGKPNOICOIWUCU-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 146.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.50
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-(difluoromethoxy)-5-methylsulfonylphenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate?

The IUPAC name of propan-2-yl 3-[2-(difluoromethoxy)-5-methylsulfonylphenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate (CID 155410499) is propan-2-yl 3-[2-(difluoromethoxy)-5-methylsulfonylphenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate.

What is the SMILES notation for propan-2-yl 3-[2-(difluoromethoxy)-5-methylsulfonylphenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate?

The canonical SMILES for propan-2-yl 3-[2-(difluoromethoxy)-5-methylsulfonylphenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate is CC(C)OC(=O)n1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(S(C)(=O)=O)ccc2OC(F)F)n1.

What is the InChIKey of propan-2-yl 3-[2-(difluoromethoxy)-5-methylsulfonylphenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate?

The InChIKey is HGKPNOICOIWUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O6S/c1-12(2)35-22(32)30-11-16(27-20(31)15-10-26-29-8-4-7-25-19(15)29)18(28-30)14-9-13(37(3,33)34)5-6-17(14)36-21(23)24/h4-12,21H,1-3H3,(H,27,31).

What are the key properties of propan-2-yl 3-[2-(difluoromethoxy)-5-methylsulfonylphenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate?

propan-2-yl 3-[2-(difluoromethoxy)-5-methylsulfonylphenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate has a molecular weight of 534.50 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[2-(difluoromethoxy)-5-methylsulfonylphenyl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate is sourced from PubChem (CID 155410499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).