N-[3-[2-(difluoromethoxy)-5-(1-formylazetidin-3-yl)sulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H21F2N7O3S — CID 155429391

About N-[3-[2-(difluoromethoxy)-5-(1-formylazetidin-3-yl)sulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-[2-(difluoromethoxy)-5-(1-formylazetidin-3-yl)sulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 155429391) has the molecular formula C22H21F2N7O3S and a molecular weight of 501.52 g/mol. Its IUPAC name is N-[3-[2-(difluoromethoxy)-5-(1-formylazetidin-3-yl)sulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(difluoromethoxy)-5-(1-formylazetidin-3-yl)sulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 155429391
• Molecular Formula: C22H21F2N7O3S
• Molecular Weight: 501.52 g/mol
• Exact Mass: 501.14
• IUPAC Name: N-[3-[2-(difluoromethoxy)-5-(1-formylazetidin-3-yl)sulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: Cn1cc(NC(=O)C2=C3N=CC=CN3NC2)c(-c2cc(SC3CN(C=O)C3)ccc2OC(F)F)n1
• InChI: InChI=1S/C22H21F2N7O3S/c1-29-11-17(27-21(33)16-8-26-31-6-2-5-25-20(16)31)19(28-29)15-7-13(3-4-18(15)34-22(23)24)35-14-9-30(10-14)12-32/h2-7,11-12,14,22,26H,8-10H2,1H3,(H,27,33)
• InChIKey: TWYAZHHNINVGRE-UHFFFAOYSA-N
• XLogP: 2.19
• TPSA: 104.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.52
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(difluoromethoxy)-5-(1-formylazetidin-3-yl)sulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-[2-(difluoromethoxy)-5-(1-formylazetidin-3-yl)sulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 155429391) is N-[3-[2-(difluoromethoxy)-5-(1-formylazetidin-3-yl)sulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-[2-(difluoromethoxy)-5-(1-formylazetidin-3-yl)sulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-[2-(difluoromethoxy)-5-(1-formylazetidin-3-yl)sulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1cc(NC(=O)C2=C3N=CC=CN3NC2)c(-c2cc(SC3CN(C=O)C3)ccc2OC(F)F)n1.

What is the InChIKey of N-[3-[2-(difluoromethoxy)-5-(1-formylazetidin-3-yl)sulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is TWYAZHHNINVGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O3S/c1-29-11-17(27-21(33)16-8-26-31-6-2-5-25-20(16)31)19(28-29)15-7-13(3-4-18(15)34-22(23)24)35-14-9-30(10-14)12-32/h2-7,11-12,14,22,26H,8-10H2,1H3,(H,27,33).

What are the key properties of N-[3-[2-(difluoromethoxy)-5-(1-formylazetidin-3-yl)sulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-[2-(difluoromethoxy)-5-(1-formylazetidin-3-yl)sulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 501.52 g/mol, XLogP of 2.19, 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-(1-formylazetidin-3-yl)sulfanylphenyl]-1-methylpyrazol-4-yl]-1,2-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 155429391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).