N-[3-[6-(difluoromethoxy)-1-benzothiophen-5-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C₂₃H₁₉F₂N₇O₃S — CID 158817701

About N-[3-[6-(difluoromethoxy)-1-benzothiophen-5-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[6-(difluoromethoxy)-1-benzothiophen-5-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 158817701) has the molecular formula C₂₃H₁₉F₂N₇O₃S and a molecular weight of 511.51 g/mol. Its IUPAC name is N-[3-[6-(difluoromethoxy)-1-benzothiophen-5-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-(difluoromethoxy)-1-benzothiophen-5-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 158817701
• Molecular Formula: C₂₃H₁₉F₂N₇O₃S
• Molecular Weight: 511.51 g/mol
• Exact Mass: 511.12
• IUPAC Name: N-[3-[6-(difluoromethoxy)-1-benzothiophen-5-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3ccsc3cc2OC(F)F)n1
• InChI: InChI=1S/C23H19F2N7O3S/c1-30(2)19(33)12-31-11-16(28-22(34)15-10-27-32-6-3-5-26-21(15)32)20(29-31)14-8-13-4-7-36-18(13)9-17(14)35-23(24)25/h3-11,23H,12H2,1-2H3,(H,28,34)
• InChIKey: QJXBKAAXVKCSRB-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 106.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.51
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(difluoromethoxy)-1-benzothiophen-5-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[6-(difluoromethoxy)-1-benzothiophen-5-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 158817701) is N-[3-[6-(difluoromethoxy)-1-benzothiophen-5-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[6-(difluoromethoxy)-1-benzothiophen-5-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[6-(difluoromethoxy)-1-benzothiophen-5-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CN(C)C(=O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc3ccsc3cc2OC(F)F)n1.

What is the InChIKey of N-[3-[6-(difluoromethoxy)-1-benzothiophen-5-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is QJXBKAAXVKCSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N7O3S/c1-30(2)19(33)12-31-11-16(28-22(34)15-10-27-32-6-3-5-26-21(15)32)20(29-31)14-8-13-4-7-36-18(13)9-17(14)35-23(24)25/h3-11,23H,12H2,1-2H3,(H,28,34).

What are the key properties of N-[3-[6-(difluoromethoxy)-1-benzothiophen-5-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[6-(difluoromethoxy)-1-benzothiophen-5-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 511.51 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-(difluoromethoxy)-1-benzothiophen-5-yl]-1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 158817701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158817701 — identifiers, structure, computed properties (public domain)

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