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

C18H12F4N6O4 — CID 137079126

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

1-[1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 137079126) has the molecular formula C18H12F4N6O4 and a molecular weight of 452.32 g/mol. Its IUPAC name is 1-[1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
• PubChem CID: 137079126
• Molecular Formula: C18H12F4N6O4
• Molecular Weight: 452.32 g/mol
• Exact Mass: 452.09
• IUPAC Name: 1-[1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid
• SMILES: C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)n1ncc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21
• InChI: InChI=1S/C18H12F4N6O4/c1-8(9-2-3-13(11(19)4-9)32-18(20,21)22)28-14-12(6-24-28)25-17(26-15(14)29)27-7-10(5-23-27)16(30)31/h2-8H,1H3,(H,30,31)(H,25,26,29)/t8-/m0/s1
• InChIKey: GXPGZZBHJRVUFG-QMMMGPOBSA-N
• XLogP: 2.65
• TPSA: 127.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.32
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 137079126) is 1-[1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid.

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

The canonical SMILES for 1-[1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is C[C@@H](c1ccc(OC(F)(F)F)c(F)c1)n1ncc2nc(-n3cc(C(=O)O)cn3)[nH]c(=O)c21.

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

The InChIKey is GXPGZZBHJRVUFG-QMMMGPOBSA-N. The full InChI is InChI=1S/C18H12F4N6O4/c1-8(9-2-3-13(11(19)4-9)32-18(20,21)22)28-14-12(6-24-28)25-17(26-15(14)29)27-7-10(5-23-27)16(30)31/h2-8H,1H3,(H,30,31)(H,25,26,29)/t8-/m0/s1.

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

1-[1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 452.32 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(1S)-1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 137079126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).