N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methylsulfanylethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H22ClF2N7O2S — CID 118522533

About N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methylsulfanylethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methylsulfanylethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 118522533) has the molecular formula C22H22ClF2N7O2S and a molecular weight of 521.98 g/mol. Its IUPAC name is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methylsulfanylethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methylsulfanylethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 118522533
• Molecular Formula: C22H22ClF2N7O2S
• Molecular Weight: 521.98 g/mol
• Exact Mass: 521.12
• IUPAC Name: N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methylsulfanylethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CSCCNCCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1
• InChI: InChI=1S/C22H22ClF2N7O2S/c1-35-10-7-26-6-9-31-13-17(29-21(33)16-12-28-32-8-2-5-27-20(16)32)19(30-31)15-11-14(23)3-4-18(15)34-22(24)25/h2-5,8,11-13,22,26H,6-7,9-10H2,1H3,(H,29,33)
• InChIKey: BCZHENYHBQOUGA-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 98.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.98
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methylsulfanylethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methylsulfanylethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 118522533) is N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methylsulfanylethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methylsulfanylethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methylsulfanylethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CSCCNCCn1cc(NC(=O)c2cnn3cccnc23)c(-c2cc(Cl)ccc2OC(F)F)n1.

What is the InChIKey of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methylsulfanylethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is BCZHENYHBQOUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF2N7O2S/c1-35-10-7-26-6-9-31-13-17(29-21(33)16-12-28-32-8-2-5-27-20(16)32)19(30-31)15-11-14(23)3-4-18(15)34-22(24)25/h2-5,8,11-13,22,26H,6-7,9-10H2,1H3,(H,29,33).

What are the key properties of N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methylsulfanylethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methylsulfanylethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 521.98 g/mol, XLogP of 4.05, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-chloro-2-(difluoromethoxy)phenyl]-1-[2-(2-methylsulfanylethylamino)ethyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118522533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).