2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-1-methyl-5-(trifluoromethyl)pyridin-2-one

C29H28Cl2F3N7O6 — CID 161277765

About 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-1-methyl-5-(trifluoromethyl)pyridin-2-one

2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-1-methyl-5-(trifluoromethyl)pyridin-2-one (PubChem CID 161277765) has the molecular formula C29H28Cl2F3N7O6 and a molecular weight of 698.49 g/mol. Its IUPAC name is 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-1-methyl-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

• Compound Name: 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-1-methyl-5-(trifluoromethyl)pyridin-2-one
• PubChem CID: 161277765
• Molecular Formula: C29H28Cl2F3N7O6
• Molecular Weight: 698.49 g/mol
• Exact Mass: 697.14
• IUPAC Name: 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-1-methyl-5-(trifluoromethyl)pyridin-2-one
• SMILES: CO[C@@H](C)c1c(C(=O)O)cnc2cc(Cl)nn12.CO[C@@H](C)c1c(CC(=O)Cc2cc(C(F)(F)F)cn(C)c2=O)cnc2cc(Cl)nn12
• InChI: InChI=1S/C19H18ClF3N4O3.C10H10ClN3O3/c1-10(30-3)17-12(8-24-16-7-15(20)25-27(16)17)6-14(28)5-11-4-13(19(21,22)23)9-26(2)18(11)29;1-5(17-2)9-6(10(15)16)4-12-8-3-7(11)13-14(8)9/h4,7-10H,5-6H2,1-3H3;3-5H,1-2H3,(H,15,16)/t10-;5-/m00/s1
• InChIKey: VEQZWWXAQJEFFY-PTKYJSHISA-N
• XLogP: 4.95
• TPSA: 155.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.49
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-1-methyl-5-(trifluoromethyl)pyridin-2-one?

The IUPAC name of 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-1-methyl-5-(trifluoromethyl)pyridin-2-one (CID 161277765) is 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-1-methyl-5-(trifluoromethyl)pyridin-2-one.

What is the SMILES notation for 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-1-methyl-5-(trifluoromethyl)pyridin-2-one?

The canonical SMILES for 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-1-methyl-5-(trifluoromethyl)pyridin-2-one is CO[C@@H](C)c1c(C(=O)O)cnc2cc(Cl)nn12.CO[C@@H](C)c1c(CC(=O)Cc2cc(C(F)(F)F)cn(C)c2=O)cnc2cc(Cl)nn12.

What is the InChIKey of 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-1-methyl-5-(trifluoromethyl)pyridin-2-one?

The InChIKey is VEQZWWXAQJEFFY-PTKYJSHISA-N. The full InChI is InChI=1S/C19H18ClF3N4O3.C10H10ClN3O3/c1-10(30-3)17-12(8-24-16-7-15(20)25-27(16)17)6-14(28)5-11-4-13(19(21,22)23)9-26(2)18(11)29;1-5(17-2)9-6(10(15)16)4-12-8-3-7(11)13-14(8)9/h4,7-10H,5-6H2,1-3H3;3-5H,1-2H3,(H,15,16)/t10-;5-/m00/s1.

What are the key properties of 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-1-methyl-5-(trifluoromethyl)pyridin-2-one?

2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-1-methyl-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 698.49 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidine-6-carboxylic acid;3-[3-[2-chloro-7-[(1S)-1-methoxyethyl]pyrazolo[1,5-a]pyrimidin-6-yl]-2-oxopropyl]-1-methyl-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 161277765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).