N-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-7-methanethioyl-3-methoxy-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]pyridine-4-carboxamide

C18H17ClFN3O4S — CID 137299854

About N-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-7-methanethioyl-3-methoxy-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]pyridine-4-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-7-methanethioyl-3-methoxy-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]pyridine-4-carboxamide (PubChem CID 137299854) has the molecular formula C18H17ClFN3O4S and a molecular weight of 425.87 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-7-methanethioyl-3-methoxy-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-7-methanethioyl-3-methoxy-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]pyridine-4-carboxamide
• PubChem CID: 137299854
• Molecular Formula: C18H17ClFN3O4S
• Molecular Weight: 425.87 g/mol
• Exact Mass: 425.06
• IUPAC Name: N-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-7-methanethioyl-3-methoxy-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]pyridine-4-carboxamide
• SMILES: COC1CN(C)n2c(C=S)c(O)c(=O)c(C(=O)NCc3ccc(F)c(Cl)c3)c21
• InChI: InChI=1S/C18H17ClFN3O4S/c1-22-7-13(27-2)15-14(17(25)16(24)12(8-28)23(15)22)18(26)21-6-9-3-4-11(20)10(19)5-9/h3-5,8,13,24H,6-7H2,1-2H3,(H,21,26)
• InChIKey: WTDOFVIUNRMUMY-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 83.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.87
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-7-methanethioyl-3-methoxy-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]pyridine-4-carboxamide?

The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-7-methanethioyl-3-methoxy-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]pyridine-4-carboxamide (CID 137299854) is N-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-7-methanethioyl-3-methoxy-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]pyridine-4-carboxamide.

What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-7-methanethioyl-3-methoxy-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]pyridine-4-carboxamide?

The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-7-methanethioyl-3-methoxy-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]pyridine-4-carboxamide is COC1CN(C)n2c(C=S)c(O)c(=O)c(C(=O)NCc3ccc(F)c(Cl)c3)c21.

What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-7-methanethioyl-3-methoxy-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]pyridine-4-carboxamide?

The InChIKey is WTDOFVIUNRMUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O4S/c1-22-7-13(27-2)15-14(17(25)16(24)12(8-28)23(15)22)18(26)21-6-9-3-4-11(20)10(19)5-9/h3-5,8,13,24H,6-7H2,1-2H3,(H,21,26).

What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-7-methanethioyl-3-methoxy-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]pyridine-4-carboxamide?

N-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-7-methanethioyl-3-methoxy-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]pyridine-4-carboxamide has a molecular weight of 425.87 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-7-methanethioyl-3-methoxy-1-methyl-5-oxo-2,3-dihydropyrazolo[1,5-a]pyridine-4-carboxamide is sourced from PubChem (CID 137299854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).