N-(4-chlorophenyl)-1-methyl-3-[(3,4,5-trifluorophenoxy)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

C21H18ClF3N4O2 — CID 155511149

About N-(4-chlorophenyl)-1-methyl-3-[(3,4,5-trifluorophenoxy)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide

N-(4-chlorophenyl)-1-methyl-3-[(3,4,5-trifluorophenoxy)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (PubChem CID 155511149) has the molecular formula C21H18ClF3N4O2 and a molecular weight of 450.85 g/mol. Its IUPAC name is N-(4-chlorophenyl)-1-methyl-3-[(3,4,5-trifluorophenoxy)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-1-methyl-3-[(3,4,5-trifluorophenoxy)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• PubChem CID: 155511149
• Molecular Formula: C21H18ClF3N4O2
• Molecular Weight: 450.85 g/mol
• Exact Mass: 450.11
• IUPAC Name: N-(4-chlorophenyl)-1-methyl-3-[(3,4,5-trifluorophenoxy)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
• SMILES: Cn1nc(COc2cc(F)c(F)c(F)c2)c2c1CCN(C(=O)Nc1ccc(Cl)cc1)C2
• InChI: InChI=1S/C21H18ClF3N4O2/c1-28-19-6-7-29(21(30)26-13-4-2-12(22)3-5-13)10-15(19)18(27-28)11-31-14-8-16(23)20(25)17(24)9-14/h2-5,8-9H,6-7,10-11H2,1H3,(H,26,30)
• InChIKey: KGUCQEHXCJRRMH-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.85
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-1-methyl-3-[(3,4,5-trifluorophenoxy)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The IUPAC name of N-(4-chlorophenyl)-1-methyl-3-[(3,4,5-trifluorophenoxy)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide (CID 155511149) is N-(4-chlorophenyl)-1-methyl-3-[(3,4,5-trifluorophenoxy)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide.

What is the SMILES notation for N-(4-chlorophenyl)-1-methyl-3-[(3,4,5-trifluorophenoxy)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The canonical SMILES for N-(4-chlorophenyl)-1-methyl-3-[(3,4,5-trifluorophenoxy)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is Cn1nc(COc2cc(F)c(F)c(F)c2)c2c1CCN(C(=O)Nc1ccc(Cl)cc1)C2.

What is the InChIKey of N-(4-chlorophenyl)-1-methyl-3-[(3,4,5-trifluorophenoxy)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

The InChIKey is KGUCQEHXCJRRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2/c1-28-19-6-7-29(21(30)26-13-4-2-12(22)3-5-13)10-15(19)18(27-28)11-31-14-8-16(23)20(25)17(24)9-14/h2-5,8-9H,6-7,10-11H2,1H3,(H,26,30).

What are the key properties of N-(4-chlorophenyl)-1-methyl-3-[(3,4,5-trifluorophenoxy)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide?

N-(4-chlorophenyl)-1-methyl-3-[(3,4,5-trifluorophenoxy)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide has a molecular weight of 450.85 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-1-methyl-3-[(3,4,5-trifluorophenoxy)methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 155511149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).