7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

C18H10BrF5N6O — CID 19468440

About 7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19468440) has the molecular formula C18H10BrF5N6O and a molecular weight of 501.21 g/mol. Its IUPAC name is 7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19468440
• Molecular Formula: C18H10BrF5N6O
• Molecular Weight: 501.21 g/mol
• Exact Mass: 500.00
• IUPAC Name: 7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: CCn1cc(Br)c(-c2ccnc3cc(C(=O)Nc4c(F)c(F)c(F)c(F)c4F)nn23)n1
• InChI: InChI=1S/C18H10BrF5N6O/c1-2-29-6-7(19)16(28-29)9-3-4-25-10-5-8(27-30(9)10)18(31)26-17-14(23)12(21)11(20)13(22)15(17)24/h3-6H,2H2,1H3,(H,26,31)
• InChIKey: WTYRXSITMNXYIS-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.21
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19468440) is 7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is CCn1cc(Br)c(-c2ccnc3cc(C(=O)Nc4c(F)c(F)c(F)c(F)c4F)nn23)n1.

What is the InChIKey of 7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is WTYRXSITMNXYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrF5N6O/c1-2-29-6-7(19)16(28-29)9-3-4-25-10-5-8(27-30(9)10)18(31)26-17-14(23)12(21)11(20)13(22)15(17)24/h3-6H,2H2,1H3,(H,26,31).

What are the key properties of 7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide?

7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 501.21 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-bromo-1-ethylpyrazol-3-yl)-N-(2,3,4,5,6-pentafluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19468440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).