1-[3-fluoro-7-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

C18H12F4N6O3 — CID 137059056

About 1-[3-fluoro-7-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid

1-[3-fluoro-7-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137059056) has the molecular formula C18H12F4N6O3 and a molecular weight of 436.33 g/mol. Its IUPAC name is 1-[3-fluoro-7-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-fluoro-7-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
• PubChem CID: 137059056
• Molecular Formula: C18H12F4N6O3
• Molecular Weight: 436.33 g/mol
• Exact Mass: 436.09
• IUPAC Name: 1-[3-fluoro-7-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
• SMILES: C[C@@H](c1ccc(C(F)(F)F)cc1)n1nc(F)c2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21
• InChI: InChI=1S/C18H12F4N6O3/c1-8(9-2-4-11(5-3-9)18(20,21)22)28-13-12(14(19)26-28)24-17(25-15(13)29)27-7-10(6-23-27)16(30)31/h2-8H,1H3,(H,30,31)(H,24,25,29)/t8-/m0/s1
• InChIKey: XUVZNOKKIAGFOU-QMMMGPOBSA-N
• XLogP: 2.77
• TPSA: 118.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.33
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-7-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[3-fluoro-7-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137059056) is 1-[3-fluoro-7-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[3-fluoro-7-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[3-fluoro-7-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is C[C@@H](c1ccc(C(F)(F)F)cc1)n1nc(F)c2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21.

What is the InChIKey of 1-[3-fluoro-7-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?

The InChIKey is XUVZNOKKIAGFOU-QMMMGPOBSA-N. The full InChI is InChI=1S/C18H12F4N6O3/c1-8(9-2-4-11(5-3-9)18(20,21)22)28-13-12(14(19)26-28)24-17(25-15(13)29)27-7-10(6-23-27)16(30)31/h2-8H,1H3,(H,30,31)(H,24,25,29)/t8-/m0/s1.

What are the key properties of 1-[3-fluoro-7-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid?

1-[3-fluoro-7-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 436.33 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-7-oxo-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137059056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).