tert-butyl 3-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate

C23H24ClFN4O2 — CID 144844669

About tert-butyl 3-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate

tert-butyl 3-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate (PubChem CID 144844669) has the molecular formula C23H24ClFN4O2 and a molecular weight of 442.92 g/mol. Its IUPAC name is tert-butyl 3-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate
• PubChem CID: 144844669
• Molecular Formula: C23H24ClFN4O2
• Molecular Weight: 442.92 g/mol
• Exact Mass: 442.16
• IUPAC Name: tert-butyl 3-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate
• SMILES: C=C/C=C(\C=C(/C)Cl)c1nn(C(=O)OC(C)(C)C)c2c(F)cc(-c3cnn(C)c3)cc12
• InChI: InChI=1S/C23H24ClFN4O2/c1-7-8-15(9-14(2)24)20-18-10-16(17-12-26-28(6)13-17)11-19(25)21(18)29(27-20)22(30)31-23(3,4)5/h7-13H,1H2,2-6H3/b14-9+,15-8+
• InChIKey: KGRIHJJZGSNNOV-LPSKSUNQSA-N
• XLogP: 6.07
• TPSA: 61.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.92
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate?

The IUPAC name of tert-butyl 3-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate (CID 144844669) is tert-butyl 3-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate?

The canonical SMILES for tert-butyl 3-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate is C=C/C=C(\C=C(/C)Cl)c1nn(C(=O)OC(C)(C)C)c2c(F)cc(-c3cnn(C)c3)cc12.

What is the InChIKey of tert-butyl 3-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate?

The InChIKey is KGRIHJJZGSNNOV-LPSKSUNQSA-N. The full InChI is InChI=1S/C23H24ClFN4O2/c1-7-8-15(9-14(2)24)20-18-10-16(17-12-26-28(6)13-17)11-19(25)21(18)29(27-20)22(30)31-23(3,4)5/h7-13H,1H2,2-6H3/b14-9+,15-8+.

What are the key properties of tert-butyl 3-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate?

tert-butyl 3-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate has a molecular weight of 442.92 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(3E,5E)-6-chlorohepta-1,3,5-trien-4-yl]-7-fluoro-5-(1-methylpyrazol-4-yl)indazole-1-carboxylate is sourced from PubChem (CID 144844669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).