1-[7-oxo-1-[2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

C23H22F3N7O3 — CID 137062580

About 1-[7-oxo-1-[2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

1-[7-oxo-1-[2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137062580) has the molecular formula C23H22F3N7O3 and a molecular weight of 501.47 g/mol. Its IUPAC name is 1-[7-oxo-1-[2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[7-oxo-1-[2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
• PubChem CID: 137062580
• Molecular Formula: C23H22F3N7O3
• Molecular Weight: 501.47 g/mol
• Exact Mass: 501.17
• IUPAC Name: 1-[7-oxo-1-[2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
• SMILES: O=C(O)c1cnn(-c2nc3cnn(CCC4CCN(c5ccc(C(F)(F)F)cc5)CC4)c3c(=O)[nH]2)c1
• InChI: InChI=1S/C23H22F3N7O3/c24-23(25,26)16-1-3-17(4-2-16)31-8-5-14(6-9-31)7-10-32-19-18(12-28-32)29-22(30-20(19)34)33-13-15(11-27-33)21(35)36/h1-4,11-14H,5-10H2,(H,35,36)(H,29,30,34)
• InChIKey: JPHLQSQUBPGIDI-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 121.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.47
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[7-oxo-1-[2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[7-oxo-1-[2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137062580) is 1-[7-oxo-1-[2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[7-oxo-1-[2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[7-oxo-1-[2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc3cnn(CCC4CCN(c5ccc(C(F)(F)F)cc5)CC4)c3c(=O)[nH]2)c1.

What is the InChIKey of 1-[7-oxo-1-[2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?

The InChIKey is JPHLQSQUBPGIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N7O3/c24-23(25,26)16-1-3-17(4-2-16)31-8-5-14(6-9-31)7-10-32-19-18(12-28-32)29-22(30-20(19)34)33-13-15(11-27-33)21(35)36/h1-4,11-14H,5-10H2,(H,35,36)(H,29,30,34).

What are the key properties of 1-[7-oxo-1-[2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?

1-[7-oxo-1-[2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 501.47 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-oxo-1-[2-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137062580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).