tert-butyl (4S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C22H23F4N5O3 — CID 167350264

About tert-butyl (4S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl (4S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 167350264) has the molecular formula C22H23F4N5O3 and a molecular weight of 481.45 g/mol. Its IUPAC name is tert-butyl (4S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• PubChem CID: 167350264
• Molecular Formula: C22H23F4N5O3
• Molecular Weight: 481.45 g/mol
• Exact Mass: 481.17
• IUPAC Name: tert-butyl (4S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• SMILES: C[C@H]1c2c(nn(-c3ccc(F)c(C(F)(F)F)c3)c2-n2cc[nH]c2=O)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H23F4N5O3/c1-12-17-16(7-9-29(12)20(33)34-21(2,3)4)28-31(18(17)30-10-8-27-19(30)32)13-5-6-15(23)14(11-13)22(24,25)26/h5-6,8,10-12H,7,9H2,1-4H3,(H,27,32)/t12-/m0/s1
• InChIKey: MPVRVXZBZYPOKB-LBPRGKRZSA-N
• XLogP: 4.36
• TPSA: 85.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.45
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The IUPAC name of tert-butyl (4S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 167350264) is tert-butyl (4S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

What is the SMILES notation for tert-butyl (4S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl (4S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is C[C@H]1c2c(nn(-c3ccc(F)c(C(F)(F)F)c3)c2-n2cc[nH]c2=O)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (4S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The InChIKey is MPVRVXZBZYPOKB-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H23F4N5O3/c1-12-17-16(7-9-29(12)20(33)34-21(2,3)4)28-31(18(17)30-10-8-27-19(30)32)13-5-6-15(23)14(11-13)22(24,25)26/h5-6,8,10-12H,7,9H2,1-4H3,(H,27,32)/t12-/m0/s1.

What are the key properties of tert-butyl (4S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

tert-butyl (4S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 481.45 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-oxo-1H-imidazol-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 167350264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).