N-[1-(2-aminoethyl)-3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H23F2N7O3S — CID 139421609

About N-[1-(2-aminoethyl)-3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[1-(2-aminoethyl)-3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 139421609) has the molecular formula C22H23F2N7O3S and a molecular weight of 503.54 g/mol. Its IUPAC name is N-[1-(2-aminoethyl)-3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-(2-aminoethyl)-3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 139421609
• Molecular Formula: C22H23F2N7O3S
• Molecular Weight: 503.54 g/mol
• Exact Mass: 503.16
• IUPAC Name: N-[1-(2-aminoethyl)-3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: NCCn1cc(NC(=O)C2=C3N=CC=CN3NC2)c(-c2cc(SC3COC3)ccc2OC(F)F)n1
• InChI: InChI=1S/C22H23F2N7O3S/c23-22(24)34-18-3-2-13(35-14-11-33-12-14)8-15(18)19-17(10-30(29-19)7-4-25)28-21(32)16-9-27-31-6-1-5-26-20(16)31/h1-3,5-6,8,10,14,22,27H,4,7,9,11-12,25H2,(H,28,32)
• InChIKey: JRYCEXMCZNVEPF-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 119.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.54
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-aminoethyl)-3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[1-(2-aminoethyl)-3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 139421609) is N-[1-(2-aminoethyl)-3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[1-(2-aminoethyl)-3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[1-(2-aminoethyl)-3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is NCCn1cc(NC(=O)C2=C3N=CC=CN3NC2)c(-c2cc(SC3COC3)ccc2OC(F)F)n1.

What is the InChIKey of N-[1-(2-aminoethyl)-3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is JRYCEXMCZNVEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N7O3S/c23-22(24)34-18-3-2-13(35-14-11-33-12-14)8-15(18)19-17(10-30(29-19)7-4-25)28-21(32)16-9-27-31-6-1-5-26-20(16)31/h1-3,5-6,8,10,14,22,27H,4,7,9,11-12,25H2,(H,28,32).

What are the key properties of N-[1-(2-aminoethyl)-3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[1-(2-aminoethyl)-3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 503.54 g/mol, XLogP of 2.17, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-aminoethyl)-3-[2-(difluoromethoxy)-5-(oxetan-3-ylsulfanyl)phenyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 139421609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).