tert-butyl (4S)-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

C25H28FN5O3 — CID 176539221

About tert-butyl (4S)-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl (4S)-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 176539221) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is tert-butyl (4S)-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• PubChem CID: 176539221
• Molecular Formula: C25H28FN5O3
• Molecular Weight: 465.53 g/mol
• Exact Mass: 465.22
• IUPAC Name: tert-butyl (4S)-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
• SMILES: C[C@H]1c2c(nn(-c3ccc(F)c(C4CC4)c3)c2N2C=CNC2=C=O)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H28FN5O3/c1-15-22-20(9-11-29(15)24(33)34-25(2,3)4)28-31(23(22)30-12-10-27-21(30)14-32)17-7-8-19(26)18(13-17)16-5-6-16/h7-8,10,12-13,15-16,27H,5-6,9,11H2,1-4H3/t15-/m0/s1
• InChIKey: ZKZLCUHUYZAHGN-HNNXBMFYSA-N
• XLogP: 4.30
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.53
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (4S)-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate (CID 176539221) is tert-butyl (4S)-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-3-[2-(oxomethylidene)-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-(3-cyclopropyl-4-fluorophenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate?

The canonical SMILES for tert-butyl (4S)-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is C[C@H]1c2c(nn(-c3ccc(F)c(C4CC4)c3)c2N2C=CNC2=C=O)CCN1C(=O)OC(C)(C)C.

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

The InChIKey is ZKZLCUHUYZAHGN-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-15-22-20(9-11-29(15)24(33)34-25(2,3)4)28-31(23(22)30-12-10-27-21(30)14-32)17-7-8-19(26)18(13-17)16-5-6-16/h7-8,10,12-13,15-16,27H,5-6,9,11H2,1-4H3/t15-/m0/s1.

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

tert-butyl (4S)-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 465.53 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-2-(3-cyclopropyl-4-fluorophenyl)-4-methyl-3-[2-(oxomethylidene)-1H-imidazol-3-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 176539221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).