2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one

C₄₆H₄₃Cl₃F₆N₁₁O₅+ — CID 162042110

About 2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one

2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one (PubChem CID 162042110) has the molecular formula C₄₆H₄₃Cl₃F₆N₁₁O₅+ and a molecular weight of 1050.27 g/mol. Its IUPAC name is 2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one.

Molecular Properties

• Compound Name: 2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one
• PubChem CID: 162042110
• Molecular Formula: C₄₆H₄₃Cl₃F₆N₁₁O₅+
• Molecular Weight: 1050.27 g/mol
• Exact Mass: 1048.24
• IUPAC Name: 2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one
• SMILES: CC(C)c1c(C(=O)O)cnc2cc(Cl)nn12.CC(C)c1c(CC(=O)Cc2cc(C(F)(F)F)cc[n+]2O)cnc2cc(Cl)nn12.CC(C)c1c(CC(=O)Cc2cc(C(F)(F)F)ccn2)cnc2cc(Cl)nn12
• InChI: InChI=1S/C18H17ClF3N4O2.C18H16ClF3N4O.C10H10ClN3O2/c1-10(2)17-11(9-23-16-8-15(19)24-26(16)17)5-14(27)7-13-6-12(18(20,21)22)3-4-25(13)28;1-10(2)17-11(9-24-16-8-15(19)25-26(16)17)5-14(27)7-13-6-12(3-4-23-13)18(20,21)22;1-5(2)9-6(10(15)16)4-12-8-3-7(11)13-14(8)9/h3-4,6,8-10,28H,5,7H2,1-2H3;3-4,6,8-10H,5,7H2,1-2H3;3-5H,1-2H3,(H,15,16)/q+1
• InChIKey: YXKMQLCGTYVLEV-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 199.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.27
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one?

The IUPAC name of 2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one (CID 162042110) is 2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one.

What is the SMILES notation for 2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one?

The canonical SMILES for 2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one is CC(C)c1c(C(=O)O)cnc2cc(Cl)nn12.CC(C)c1c(CC(=O)Cc2cc(C(F)(F)F)cc[n+]2O)cnc2cc(Cl)nn12.CC(C)c1c(CC(=O)Cc2cc(C(F)(F)F)ccn2)cnc2cc(Cl)nn12.

What is the InChIKey of 2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one?

The InChIKey is YXKMQLCGTYVLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N4O2.C18H16ClF3N4O.C10H10ClN3O2/c1-10(2)17-11(9-23-16-8-15(19)24-26(16)17)5-14(27)7-13-6-12(18(20,21)22)3-4-25(13)28;1-10(2)17-11(9-24-16-8-15(19)25-26(16)17)5-14(27)7-13-6-12(3-4-23-13)18(20,21)22;1-5(2)9-6(10(15)16)4-12-8-3-7(11)13-14(8)9/h3-4,6,8-10,28H,5,7H2,1-2H3;3-4,6,8-10H,5,7H2,1-2H3;3-5H,1-2H3,(H,15,16)/q+1;;.

What are the key properties of 2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one?

2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one has a molecular weight of 1050.27 g/mol, XLogP of 9.88, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[1-hydroxy-4-(trifluoromethyl)pyridin-1-ium-2-yl]propan-2-one;1-(2-chloro-7-propan-2-ylpyrazolo[1,5-a]pyrimidin-6-yl)-3-[4-(trifluoromethyl)-2-pyridinyl]propan-2-one is sourced from PubChem (CID 162042110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162042110 — identifiers, structure, computed properties (public domain)

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