3-[[3-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]-5-ethyl-1,2-oxazole

C23H21BrFN5O4 — CID 164718601

IUPAC3-[[3-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]-5-ethyl-1,2-oxazole
SMILESCCc1cc(Cc2cn(C)nc2-c2ccc(F)cc2[C@@H](C)Oc2cc(Br)cnc2[N+](=O)[O-])no1
InChIInChI=1S/C23H21BrFN5O4/c1-4-18-10-17(28-34-18)7-14-12-29(3)27-22(14)19-6-5-16(25)9-20(19)13(2)33-21-8-15(24)11-26-23(21)30(31)32/h5-6,8-13H,4,7H2,1-3H3/t13-/m1/s1
InChIKeyHGZMXDIFOPKBKT-CYBMUJFWSA-N
MW530.35 g/mol
LogP5.57
Rot. Bonds8

About 3-[[3-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]-5-ethyl-1,2-oxazole

3-[[3-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]-5-ethyl-1,2-oxazole (PubChem CID 164718601) has the molecular formula C23H21BrFN5O4 and a molecular weight of 530.35 g/mol. Its IUPAC name is 3-[[3-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]-5-ethyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[3-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]-5-ethyl-1,2-oxazole
PubChem CID164718601
Molecular FormulaC23H21BrFN5O4
Molecular Weight530.35 g/mol
Exact Mass529.08
IUPAC Name3-[[3-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]-5-ethyl-1,2-oxazole
SMILESCCc1cc(Cc2cn(C)nc2-c2ccc(F)cc2[C@@H](C)Oc2cc(Br)cnc2[N+](=O)[O-])no1
InChIInChI=1S/C23H21BrFN5O4/c1-4-18-10-17(28-34-18)7-14-12-29(3)27-22(14)19-6-5-16(25)9-20(19)13(2)33-21-8-15(24)11-26-23(21)30(31)32/h5-6,8-13H,4,7H2,1-3H3/t13-/m1/s1
InChIKeyHGZMXDIFOPKBKT-CYBMUJFWSA-N
XLogP5.57
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.35
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]-5-ethyl-1,2-oxazole?
The IUPAC name of 3-[[3-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]-5-ethyl-1,2-oxazole (CID 164718601) is 3-[[3-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]-5-ethyl-1,2-oxazole.
What is the SMILES notation for 3-[[3-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]-5-ethyl-1,2-oxazole?
The canonical SMILES for 3-[[3-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]-5-ethyl-1,2-oxazole is CCc1cc(Cc2cn(C)nc2-c2ccc(F)cc2[C@@H](C)Oc2cc(Br)cnc2[N+](=O)[O-])no1.
What is the InChIKey of 3-[[3-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]-5-ethyl-1,2-oxazole?
The InChIKey is HGZMXDIFOPKBKT-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H21BrFN5O4/c1-4-18-10-17(28-34-18)7-14-12-29(3)27-22(14)19-6-5-16(25)9-20(19)13(2)33-21-8-15(24)11-26-23(21)30(31)32/h5-6,8-13H,4,7H2,1-3H3/t13-/m1/s1.
What are the key properties of 3-[[3-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]-5-ethyl-1,2-oxazole?
3-[[3-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]-5-ethyl-1,2-oxazole has a molecular weight of 530.35 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-[(1R)-1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]methyl]-5-ethyl-1,2-oxazole is sourced from PubChem (CID 164718601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).