5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethanol

C26H27BrF2N6O4 — CID 164995969

About 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethanol

5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethanol (PubChem CID 164995969) has the molecular formula C26H27BrF2N6O4 and a molecular weight of 605.44 g/mol. Its IUPAC name is 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethanol.

Molecular Properties

• Compound Name: 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethanol
• PubChem CID: 164995969
• Molecular Formula: C26H27BrF2N6O4
• Molecular Weight: 605.44 g/mol
• Exact Mass: 604.12
• IUPAC Name: 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethanol
• SMILES: COc1cc(Cc2cn(CC3CC3)nc2C)n(-c2ccc(F)cc2[C@@H](C)O)n1.O=[N+]([O-])c1ncc(Br)cc1F
• InChI: InChI=1S/C21H25FN4O2.C5H2BrFN2O2/c1-13-16(12-25(23-13)11-15-4-5-15)8-18-10-21(28-3)24-26(18)20-7-6-17(22)9-19(20)14(2)27;6-3-1-4(7)5(8-2-3)9(10)11/h6-7,9-10,12,14-15,27H,4-5,8,11H2,1-3H3;1-2H/t14-;/m1./s1
• InChIKey: HOELBAILHYAJRH-PFEQFJNWSA-N
• XLogP: 5.47
• TPSA: 121.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.44
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
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-fluoro-2-nitropyridine;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethanol?

The IUPAC name of 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethanol (CID 164995969) is 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethanol.

What is the SMILES notation for 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethanol?

The canonical SMILES for 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethanol is COc1cc(Cc2cn(CC3CC3)nc2C)n(-c2ccc(F)cc2[C@@H](C)O)n1.O=[N+]([O-])c1ncc(Br)cc1F.

What is the InChIKey of 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethanol?

The InChIKey is HOELBAILHYAJRH-PFEQFJNWSA-N. The full InChI is InChI=1S/C21H25FN4O2.C5H2BrFN2O2/c1-13-16(12-25(23-13)11-15-4-5-15)8-18-10-21(28-3)24-26(18)20-7-6-17(22)9-19(20)14(2)27;6-3-1-4(7)5(8-2-3)9(10)11/h6-7,9-10,12,14-15,27H,4-5,8,11H2,1-3H3;1-2H/t14-;/m1./s1.

What are the key properties of 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethanol?

5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethanol has a molecular weight of 605.44 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-fluoro-2-nitropyridine;(1R)-1-[2-[5-[[1-(cyclopropylmethyl)-3-methylpyrazol-4-yl]methyl]-3-methoxypyrazol-1-yl]-5-fluorophenyl]ethanol is sourced from PubChem (CID 164995969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).