6-[5-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-3-isocyanoimidazo[1,2-a]pyridine

C21H16FN5 — CID 153434315

About 6-[5-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-3-isocyanoimidazo[1,2-a]pyridine

6-[5-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-3-isocyanoimidazo[1,2-a]pyridine (PubChem CID 153434315) has the molecular formula C21H16FN5 and a molecular weight of 357.39 g/mol. Its IUPAC name is 6-[5-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-3-isocyanoimidazo[1,2-a]pyridine.

Molecular Properties

• Compound Name: 6-[5-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-3-isocyanoimidazo[1,2-a]pyridine
• PubChem CID: 153434315
• Molecular Formula: C21H16FN5
• Molecular Weight: 357.39 g/mol
• Exact Mass: 357.14
• IUPAC Name: 6-[5-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-3-isocyanoimidazo[1,2-a]pyridine
• SMILES: [C-]#[N+]c1cnc2ccc(-c3c(-c4ccc(F)c(C)c4)n[nH]c3C3CC3)cn12
• InChI: InChI=1S/C21H16FN5/c1-12-9-14(5-7-16(12)22)21-19(20(25-26-21)13-3-4-13)15-6-8-17-24-10-18(23-2)27(17)11-15/h5-11,13H,3-4H2,1H3,(H,25,26)
• InChIKey: LMCQHDDJJTZKDG-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 50.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	357.39
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-3-isocyanoimidazo[1,2-a]pyridine?

The IUPAC name of 6-[5-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-3-isocyanoimidazo[1,2-a]pyridine (CID 153434315) is 6-[5-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-3-isocyanoimidazo[1,2-a]pyridine.

What is the SMILES notation for 6-[5-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-3-isocyanoimidazo[1,2-a]pyridine?

The canonical SMILES for 6-[5-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-3-isocyanoimidazo[1,2-a]pyridine is [C-]#[N+]c1cnc2ccc(-c3c(-c4ccc(F)c(C)c4)n[nH]c3C3CC3)cn12.

What is the InChIKey of 6-[5-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-3-isocyanoimidazo[1,2-a]pyridine?

The InChIKey is LMCQHDDJJTZKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5/c1-12-9-14(5-7-16(12)22)21-19(20(25-26-21)13-3-4-13)15-6-8-17-24-10-18(23-2)27(17)11-15/h5-11,13H,3-4H2,1H3,(H,25,26).

What are the key properties of 6-[5-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-3-isocyanoimidazo[1,2-a]pyridine?

6-[5-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-3-isocyanoimidazo[1,2-a]pyridine has a molecular weight of 357.39 g/mol, XLogP of 5.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-cyclopropyl-3-(4-fluoro-3-methylphenyl)-1H-pyrazol-4-yl]-3-isocyanoimidazo[1,2-a]pyridine is sourced from PubChem (CID 153434315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).