1-[2-chloro-7-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one

C57H48Cl3F6N11O7 — CID 159148797

About 1-[2-chloro-7-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one

1-[2-chloro-7-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one (PubChem CID 159148797) has the molecular formula C57H48Cl3F6N11O7 and a molecular weight of 1219.43 g/mol. Its IUPAC name is 1-[2-chloro-7-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[2-chloro-7-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one
• PubChem CID: 159148797
• Molecular Formula: C57H48Cl3F6N11O7
• Molecular Weight: 1219.43 g/mol
• Exact Mass: 1217.27
• IUPAC Name: 1-[2-chloro-7-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one
• SMILES: C[C@H](O)c1c(CC(=O)Cc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12.C[C@H](OCc1ccccc1)c1c(C(=O)O)cnc2cc(Cl)nn12.C[C@H](OCc1ccccc1)c1c(CC(=O)Cc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12
• InChI: InChI=1S/C24H20ClF3N4O2.C17H14ClF3N4O2.C16H14ClN3O3/c1-15(34-14-16-5-3-2-4-6-16)23-18(13-30-22-12-21(25)31-32(22)23)11-19(33)9-17-7-8-29-20(10-17)24(26,27)28;1-9(26)16-11(8-23-15-7-14(18)24-25(15)16)6-12(27)4-10-2-3-22-13(5-10)17(19,20)21;1-10(23-9-11-5-3-2-4-6-11)15-12(16(21)22)8-18-14-7-13(17)19-20(14)15/h2-8,10,12-13,15H,9,11,14H2,1H3;2-3,5,7-9,26H,4,6H2,1H3;2-8,10H,9H2,1H3,(H,21,22)/t15-;9-;10-/m000/s1
• InChIKey: KJABLZRBGPTPTG-CMOURKGTSA-N
• XLogP: 11.99
• TPSA: 226.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1219.43
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of 1-[2-chloro-7-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one (CID 159148797) is 1-[2-chloro-7-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one.

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

The canonical SMILES for 1-[2-chloro-7-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one is C[C@H](O)c1c(CC(=O)Cc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12.C[C@H](OCc1ccccc1)c1c(C(=O)O)cnc2cc(Cl)nn12.C[C@H](OCc1ccccc1)c1c(CC(=O)Cc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12.

What is the InChIKey of 1-[2-chloro-7-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one?

The InChIKey is KJABLZRBGPTPTG-CMOURKGTSA-N. The full InChI is InChI=1S/C24H20ClF3N4O2.C17H14ClF3N4O2.C16H14ClN3O3/c1-15(34-14-16-5-3-2-4-6-16)23-18(13-30-22-12-21(25)31-32(22)23)11-19(33)9-17-7-8-29-20(10-17)24(26,27)28;1-9(26)16-11(8-23-15-7-14(18)24-25(15)16)6-12(27)4-10-2-3-22-13(5-10)17(19,20)21;1-10(23-9-11-5-3-2-4-6-11)15-12(16(21)22)8-18-14-7-13(17)19-20(14)15/h2-8,10,12-13,15H,9,11,14H2,1H3;2-3,5,7-9,26H,4,6H2,1H3;2-8,10H,9H2,1H3,(H,21,22)/t15-;9-;10-/m000/s1.

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

1-[2-chloro-7-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one has a molecular weight of 1219.43 g/mol, XLogP of 11.99, 18 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-7-[(1S)-1-hydroxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one;2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;1-[2-chloro-7-[(1S)-1-phenylmethoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-3-[2-(trifluoromethyl)-4-pyridinyl]propan-2-one is sourced from PubChem (CID 159148797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).