tert-butyl 5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate

C24H23ClF2N6O3 — CID 134327867

About tert-butyl 5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate

tert-butyl 5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate (PubChem CID 134327867) has the molecular formula C24H23ClF2N6O3 and a molecular weight of 516.94 g/mol. Its IUPAC name is tert-butyl 5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate
• PubChem CID: 134327867
• Molecular Formula: C24H23ClF2N6O3
• Molecular Weight: 516.94 g/mol
• Exact Mass: 516.15
• IUPAC Name: tert-butyl 5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate
• SMILES: CC(Cl)C(=O)Nc1cc(F)c(-c2cc3c(-c4cnn(C)c4)nn(C(=O)OC(C)(C)C)c3cn2)c(F)c1
• InChI: InChI=1S/C24H23ClF2N6O3/c1-12(25)22(34)30-14-6-16(26)20(17(27)7-14)18-8-15-19(10-28-18)33(23(35)36-24(2,3)4)31-21(15)13-9-29-32(5)11-13/h6-12H,1-5H3,(H,30,34)
• InChIKey: DGIYACPTRTVZJQ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 103.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.94
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate (CID 134327867) is tert-butyl 5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate is CC(Cl)C(=O)Nc1cc(F)c(-c2cc3c(-c4cnn(C)c4)nn(C(=O)OC(C)(C)C)c3cn2)c(F)c1.

What is the InChIKey of tert-butyl 5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate?

The InChIKey is DGIYACPTRTVZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N6O3/c1-12(25)22(34)30-14-6-16(26)20(17(27)7-14)18-8-15-19(10-28-18)33(23(35)36-24(2,3)4)31-21(15)13-9-29-32(5)11-13/h6-12H,1-5H3,(H,30,34).

What are the key properties of tert-butyl 5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate?

tert-butyl 5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate has a molecular weight of 516.94 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[4-(2-chloropropanoylamino)-2,6-difluorophenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate is sourced from PubChem (CID 134327867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).