N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H25F2N7O3S — CID 139421587

About N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 139421587) has the molecular formula C25H25F2N7O3S and a molecular weight of 541.58 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 139421587
• Molecular Formula: C25H25F2N7O3S
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.17
• IUPAC Name: N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CC=CCC3)cc2NC(=O)C2=C3N=CC=CN3NC2)c1
• InChI: InChI=1S/C25H25F2N7O3S/c1-38-16-6-7-20(37-25(26)27)17(12-16)22-19(14-33(31-22)15-21(35)32-9-3-2-4-10-32)30-24(36)18-13-29-34-11-5-8-28-23(18)34/h2-3,5-8,11-12,14,25,29H,4,9-10,13,15H2,1H3,(H,30,36)
• InChIKey: RTLPSOOWXGKIAN-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 104.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 139421587) is N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is CSc1ccc(OC(F)F)c(-c2nn(CC(=O)N3CC=CCC3)cc2NC(=O)C2=C3N=CC=CN3NC2)c1.

What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is RTLPSOOWXGKIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7O3S/c1-38-16-6-7-20(37-25(26)27)17(12-16)22-19(14-33(31-22)15-21(35)32-9-3-2-4-10-32)30-24(36)18-13-29-34-11-5-8-28-23(18)34/h2-3,5-8,11-12,14,25,29H,4,9-10,13,15H2,1H3,(H,30,36).

What are the key properties of N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 541.58 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(difluoromethoxy)-5-methylsulfanylphenyl]-1-[2-(3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]pyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 139421587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).