tert-butyl 5-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate

C24H24ClFN6O3 — CID 134327693

About tert-butyl 5-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate

tert-butyl 5-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate (PubChem CID 134327693) has the molecular formula C24H24ClFN6O3 and a molecular weight of 498.95 g/mol. Its IUPAC name is tert-butyl 5-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate
• PubChem CID: 134327693
• Molecular Formula: C24H24ClFN6O3
• Molecular Weight: 498.95 g/mol
• Exact Mass: 498.16
• IUPAC Name: tert-butyl 5-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate
• SMILES: Cc1cc(NC(=O)CCl)cc(F)c1-c1cc2c(-c3cnn(C)c3)nn(C(=O)OC(C)(C)C)c2cn1
• InChI: InChI=1S/C24H24ClFN6O3/c1-13-6-15(29-20(33)9-25)7-17(26)21(13)18-8-16-19(11-27-18)32(23(34)35-24(2,3)4)30-22(16)14-10-28-31(5)12-14/h6-8,10-12H,9H2,1-5H3,(H,29,33)
• InChIKey: QXZWOBBESADWCH-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 103.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.95
LogP ≤ 5	4.91
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-chloroacetyl)amino]-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 5-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate (CID 134327693) is tert-butyl 5-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate.

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

The canonical SMILES for tert-butyl 5-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate is Cc1cc(NC(=O)CCl)cc(F)c1-c1cc2c(-c3cnn(C)c3)nn(C(=O)OC(C)(C)C)c2cn1.

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

The InChIKey is QXZWOBBESADWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O3/c1-13-6-15(29-20(33)9-25)7-17(26)21(13)18-8-16-19(11-27-18)32(23(34)35-24(2,3)4)30-22(16)14-10-28-31(5)12-14/h6-8,10-12H,9H2,1-5H3,(H,29,33).

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

tert-butyl 5-[4-[(2-chloroacetyl)amino]-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate has a molecular weight of 498.95 g/mol, XLogP of 4.91, 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-chloroacetyl)amino]-2-fluoro-6-methylphenyl]-3-(1-methylpyrazol-4-yl)pyrazolo[3,4-c]pyridine-1-carboxylate is sourced from PubChem (CID 134327693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).