5-bromo-3-[(1R)-1-[2-[2-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine

C24H23BrFN7O3 — CID 166560122

About 5-bromo-3-[(1R)-1-[2-[2-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine

5-bromo-3-[(1R)-1-[2-[2-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (PubChem CID 166560122) has the molecular formula C24H23BrFN7O3 and a molecular weight of 556.40 g/mol. Its IUPAC name is 5-bromo-3-[(1R)-1-[2-[2-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.

Molecular Properties

• Compound Name: 5-bromo-3-[(1R)-1-[2-[2-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
• PubChem CID: 166560122
• Molecular Formula: C24H23BrFN7O3
• Molecular Weight: 556.40 g/mol
• Exact Mass: 555.10
• IUPAC Name: 5-bromo-3-[(1R)-1-[2-[2-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine
• SMILES: Cc1nn(CC2CC2)cc1Cn1ncnc1-c1ccc(F)cc1[C@@H](C)Oc1cc(Br)cnc1[N+](=O)[O-]
• InChI: InChI=1S/C24H23BrFN7O3/c1-14-17(11-31(30-14)10-16-3-4-16)12-32-23(28-13-29-32)20-6-5-19(26)8-21(20)15(2)36-22-7-18(25)9-27-24(22)33(34)35/h5-9,11,13,15-16H,3-4,10,12H2,1-2H3/t15-/m1/s1
• InChIKey: CATJHOICGWTLMN-OAHLLOKOSA-N
• XLogP: 5.25
• TPSA: 113.79 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.40
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(1R)-1-[2-[2-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?

The IUPAC name of 5-bromo-3-[(1R)-1-[2-[2-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine (CID 166560122) is 5-bromo-3-[(1R)-1-[2-[2-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine.

What is the SMILES notation for 5-bromo-3-[(1R)-1-[2-[2-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?

The canonical SMILES for 5-bromo-3-[(1R)-1-[2-[2-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is Cc1nn(CC2CC2)cc1Cn1ncnc1-c1ccc(F)cc1[C@@H](C)Oc1cc(Br)cnc1[N+](=O)[O-].

What is the InChIKey of 5-bromo-3-[(1R)-1-[2-[2-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?

The InChIKey is CATJHOICGWTLMN-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H23BrFN7O3/c1-14-17(11-31(30-14)10-16-3-4-16)12-32-23(28-13-29-32)20-6-5-19(26)8-21(20)15(2)36-22-7-18(25)9-27-24(22)33(34)35/h5-9,11,13,15-16H,3-4,10,12H2,1-2H3/t15-/m1/s1.

What are the key properties of 5-bromo-3-[(1R)-1-[2-[2-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine?

5-bromo-3-[(1R)-1-[2-[2-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine has a molecular weight of 556.40 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[(1R)-1-[2-[2-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-1,2,4-triazol-3-yl]-5-fluorophenyl]ethoxy]-2-nitropyridine is sourced from PubChem (CID 166560122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).