propan-2-yl 3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate

C23H21F2N7O5 — CID 135200223

About propan-2-yl 3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate

propan-2-yl 3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate (PubChem CID 135200223) has the molecular formula C23H21F2N7O5 and a molecular weight of 513.46 g/mol. Its IUPAC name is propan-2-yl 3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate
• PubChem CID: 135200223
• Molecular Formula: C23H21F2N7O5
• Molecular Weight: 513.46 g/mol
• Exact Mass: 513.16
• IUPAC Name: propan-2-yl 3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate
• SMILES: CC(C)OC(=O)n1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NCCO3)n1
• InChI: InChI=1S/C23H21F2N7O5/c1-12(2)36-23(34)32-11-16(29-21(33)14-10-28-31-6-3-4-27-20(14)31)19(30-32)13-8-18-15(26-5-7-35-18)9-17(13)37-22(24)25/h3-4,6,8-12,22,26H,5,7H2,1-2H3,(H,29,33)
• InChIKey: XTAYMYAWPXONQA-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 133.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.46
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate?

The IUPAC name of propan-2-yl 3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate (CID 135200223) is propan-2-yl 3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate.

What is the SMILES notation for propan-2-yl 3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate?

The canonical SMILES for propan-2-yl 3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate is CC(C)OC(=O)n1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3c(cc2OC(F)F)NCCO3)n1.

What is the InChIKey of propan-2-yl 3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate?

The InChIKey is XTAYMYAWPXONQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7O5/c1-12(2)36-23(34)32-11-16(29-21(33)14-10-28-31-6-3-4-27-20(14)31)19(30-32)13-8-18-15(26-5-7-35-18)9-17(13)37-22(24)25/h3-4,6,8-12,22,26H,5,7H2,1-2H3,(H,29,33).

What are the key properties of propan-2-yl 3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate?

propan-2-yl 3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate has a molecular weight of 513.46 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[6-(difluoromethoxy)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]-4-(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)pyrazole-1-carboxylate is sourced from PubChem (CID 135200223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).