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

C19H10BrF7N6O — CID 19468476

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

7-(4-bromo-1-ethylpyrazol-3-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 19468476) has the molecular formula C19H10BrF7N6O and a molecular weight of 551.22 g/mol. Its IUPAC name is 7-(4-bromo-1-ethylpyrazol-3-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 7-(4-bromo-1-ethylpyrazol-3-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 19468476
• Molecular Formula: C19H10BrF7N6O
• Molecular Weight: 551.22 g/mol
• Exact Mass: 550.00
• IUPAC Name: 7-(4-bromo-1-ethylpyrazol-3-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: CCn1cc(Br)c(-c2ccnc3cc(C(=O)Nc4c(F)c(F)c(C(F)(F)F)c(F)c4F)nn23)n1
• InChI: InChI=1S/C19H10BrF7N6O/c1-2-32-6-7(20)16(31-32)9-3-4-28-10-5-8(30-33(9)10)18(34)29-17-14(23)12(21)11(19(25,26)27)13(22)15(17)24/h3-6H,2H2,1H3,(H,29,34)
• InChIKey: XVUPBLCDPVJVLT-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 77.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.22
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-(4-bromo-1-ethylpyrazol-3-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 19468476) is 7-(4-bromo-1-ethylpyrazol-3-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide.

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

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

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

The InChIKey is XVUPBLCDPVJVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10BrF7N6O/c1-2-32-6-7(20)16(31-32)9-3-4-28-10-5-8(30-33(9)10)18(34)29-17-14(23)12(21)11(19(25,26)27)13(22)15(17)24/h3-6H,2H2,1H3,(H,29,34).

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

7-(4-bromo-1-ethylpyrazol-3-yl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 551.22 g/mol, XLogP of 5.20, 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-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 19468476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).