4-[2-[(1R)-1-(5-bromo-2-nitrophenoxy)ethyl]-4-fluorophenyl]-5-[[3-(cyclopropylmethyl)-1-methylpyrazol-5-yl]methyl]-2-methyltriazole

C26H26BrFN6O3 — CID 166560267

About 4-[2-[(1R)-1-(5-bromo-2-nitrophenoxy)ethyl]-4-fluorophenyl]-5-[[3-(cyclopropylmethyl)-1-methylpyrazol-5-yl]methyl]-2-methyltriazole

4-[2-[(1R)-1-(5-bromo-2-nitrophenoxy)ethyl]-4-fluorophenyl]-5-[[3-(cyclopropylmethyl)-1-methylpyrazol-5-yl]methyl]-2-methyltriazole (PubChem CID 166560267) has the molecular formula C26H26BrFN6O3 and a molecular weight of 569.44 g/mol. Its IUPAC name is 4-[2-[(1R)-1-(5-bromo-2-nitrophenoxy)ethyl]-4-fluorophenyl]-5-[[3-(cyclopropylmethyl)-1-methylpyrazol-5-yl]methyl]-2-methyltriazole.

Molecular Properties

• Compound Name: 4-[2-[(1R)-1-(5-bromo-2-nitrophenoxy)ethyl]-4-fluorophenyl]-5-[[3-(cyclopropylmethyl)-1-methylpyrazol-5-yl]methyl]-2-methyltriazole
• PubChem CID: 166560267
• Molecular Formula: C26H26BrFN6O3
• Molecular Weight: 569.44 g/mol
• Exact Mass: 568.12
• IUPAC Name: 4-[2-[(1R)-1-(5-bromo-2-nitrophenoxy)ethyl]-4-fluorophenyl]-5-[[3-(cyclopropylmethyl)-1-methylpyrazol-5-yl]methyl]-2-methyltriazole
• SMILES: C[C@@H](Oc1cc(Br)ccc1[N+](=O)[O-])c1cc(F)ccc1-c1nn(C)nc1Cc1cc(CC2CC2)nn1C
• InChI: InChI=1S/C26H26BrFN6O3/c1-15(37-25-11-17(27)6-9-24(25)34(35)36)22-12-18(28)7-8-21(22)26-23(30-33(3)31-26)14-20-13-19(29-32(20)2)10-16-4-5-16/h6-9,11-13,15-16H,4-5,10,14H2,1-3H3/t15-/m1/s1
• InChIKey: HYMNEHVBSWQBEV-OAHLLOKOSA-N
• XLogP: 5.71
• TPSA: 100.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.44
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 4-[2-[(1R)-1-(5-bromo-2-nitrophenoxy)ethyl]-4-fluorophenyl]-5-[[3-(cyclopropylmethyl)-1-methylpyrazol-5-yl]methyl]-2-methyltriazole?

The IUPAC name of 4-[2-[(1R)-1-(5-bromo-2-nitrophenoxy)ethyl]-4-fluorophenyl]-5-[[3-(cyclopropylmethyl)-1-methylpyrazol-5-yl]methyl]-2-methyltriazole (CID 166560267) is 4-[2-[(1R)-1-(5-bromo-2-nitrophenoxy)ethyl]-4-fluorophenyl]-5-[[3-(cyclopropylmethyl)-1-methylpyrazol-5-yl]methyl]-2-methyltriazole.

What is the SMILES notation for 4-[2-[(1R)-1-(5-bromo-2-nitrophenoxy)ethyl]-4-fluorophenyl]-5-[[3-(cyclopropylmethyl)-1-methylpyrazol-5-yl]methyl]-2-methyltriazole?

The canonical SMILES for 4-[2-[(1R)-1-(5-bromo-2-nitrophenoxy)ethyl]-4-fluorophenyl]-5-[[3-(cyclopropylmethyl)-1-methylpyrazol-5-yl]methyl]-2-methyltriazole is C[C@@H](Oc1cc(Br)ccc1[N+](=O)[O-])c1cc(F)ccc1-c1nn(C)nc1Cc1cc(CC2CC2)nn1C.

What is the InChIKey of 4-[2-[(1R)-1-(5-bromo-2-nitrophenoxy)ethyl]-4-fluorophenyl]-5-[[3-(cyclopropylmethyl)-1-methylpyrazol-5-yl]methyl]-2-methyltriazole?

The InChIKey is HYMNEHVBSWQBEV-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H26BrFN6O3/c1-15(37-25-11-17(27)6-9-24(25)34(35)36)22-12-18(28)7-8-21(22)26-23(30-33(3)31-26)14-20-13-19(29-32(20)2)10-16-4-5-16/h6-9,11-13,15-16H,4-5,10,14H2,1-3H3/t15-/m1/s1.

What are the key properties of 4-[2-[(1R)-1-(5-bromo-2-nitrophenoxy)ethyl]-4-fluorophenyl]-5-[[3-(cyclopropylmethyl)-1-methylpyrazol-5-yl]methyl]-2-methyltriazole?

4-[2-[(1R)-1-(5-bromo-2-nitrophenoxy)ethyl]-4-fluorophenyl]-5-[[3-(cyclopropylmethyl)-1-methylpyrazol-5-yl]methyl]-2-methyltriazole has a molecular weight of 569.44 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1R)-1-(5-bromo-2-nitrophenoxy)ethyl]-4-fluorophenyl]-5-[[3-(cyclopropylmethyl)-1-methylpyrazol-5-yl]methyl]-2-methyltriazole is sourced from PubChem (CID 166560267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).