N-[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C21H18F4N6O2S — CID 129164811

About N-[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129164811) has the molecular formula C21H18F4N6O2S and a molecular weight of 494.47 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 129164811
• Molecular Formula: C21H18F4N6O2S
• Molecular Weight: 494.47 g/mol
• Exact Mass: 494.11
• IUPAC Name: N-[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(SC(CF)CF)ccc2OC(F)F)n1
• InChI: InChI=1S/C21H18F4N6O2S/c1-30-11-16(28-20(32)15-10-27-31-6-2-5-26-19(15)31)18(29-30)14-7-12(34-13(8-22)9-23)3-4-17(14)33-21(24)25/h2-7,10-11,13,21H,8-9H2,1H3,(H,28,32)
• InChIKey: ICPSQNYWPVQABP-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 86.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.47
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129164811) is N-[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(SC(CF)CF)ccc2OC(F)F)n1.

What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is ICPSQNYWPVQABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N6O2S/c1-30-11-16(28-20(32)15-10-27-31-6-2-5-26-19(15)31)18(29-30)14-7-12(34-13(8-22)9-23)3-4-17(14)33-21(24)25/h2-7,10-11,13,21H,8-9H2,1H3,(H,28,32).

What are the key properties of N-[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 494.47 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(difluoromethoxy)-5-(1,3-difluoropropan-2-ylsulfanyl)phenyl]-1-methylpyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129164811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).