N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C22H21BrF2N6O2 — CID 19329991

About N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 19329991) has the molecular formula C22H21BrF2N6O2 and a molecular weight of 519.35 g/mol. Its IUPAC name is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 19329991
• Molecular Formula: C22H21BrF2N6O2
• Molecular Weight: 519.35 g/mol
• Exact Mass: 518.09
• IUPAC Name: N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)NCCCn3cc(Br)c(C)n3)c2n1
• InChI: InChI=1S/C22H21BrF2N6O2/c1-13-16(23)12-30(29-13)9-5-8-26-22(32)15-11-27-31-18(20(24)25)10-17(28-21(15)31)14-6-3-4-7-19(14)33-2/h3-4,6-7,10-12,20H,5,8-9H2,1-2H3,(H,26,32)
• InChIKey: OCUJMAVUPBMSAL-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 86.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.35
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 19329991) is N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)NCCCn3cc(Br)c(C)n3)c2n1.

What is the InChIKey of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is OCUJMAVUPBMSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF2N6O2/c1-13-16(23)12-30(29-13)9-5-8-26-22(32)15-11-27-31-18(20(24)25)10-17(28-21(15)31)14-6-3-4-7-19(14)33-2/h3-4,6-7,10-12,20H,5,8-9H2,1-2H3,(H,26,32).

What are the key properties of N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 519.35 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 19329991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).