3-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-pyridinyl]methyl]-1-methylpyrazole-5-carbonitrile

C24H18BrFN6O3 — CID 164718544

IUPAC3-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-pyridinyl]methyl]-1-methylpyrazole-5-carbonitrile
SMILESCC(Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-c1ccncc1Cc1cc(C#N)n(C)n1
InChIInChI=1S/C24H18BrFN6O3/c1-14(35-23-8-16(25)13-29-24(23)32(33)34)22-9-17(26)3-4-21(22)20-5-6-28-12-15(20)7-18-10-19(11-27)31(2)30-18/h3-6,8-10,12-14H,7H2,1-2H3
InChIKeyGUTOCWNMKKOUEI-UHFFFAOYSA-N
MW537.35 g/mol
LogP5.29
Rot. Bonds7

About 3-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-pyridinyl]methyl]-1-methylpyrazole-5-carbonitrile

3-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-pyridinyl]methyl]-1-methylpyrazole-5-carbonitrile (PubChem CID 164718544) has the molecular formula C24H18BrFN6O3 and a molecular weight of 537.35 g/mol. Its IUPAC name is 3-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-pyridinyl]methyl]-1-methylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-pyridinyl]methyl]-1-methylpyrazole-5-carbonitrile
PubChem CID164718544
Molecular FormulaC24H18BrFN6O3
Molecular Weight537.35 g/mol
Exact Mass536.06
IUPAC Name3-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-pyridinyl]methyl]-1-methylpyrazole-5-carbonitrile
SMILESCC(Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-c1ccncc1Cc1cc(C#N)n(C)n1
InChIInChI=1S/C24H18BrFN6O3/c1-14(35-23-8-16(25)13-29-24(23)32(33)34)22-9-17(26)3-4-21(22)20-5-6-28-12-15(20)7-18-10-19(11-27)31(2)30-18/h3-6,8-10,12-14H,7H2,1-2H3
InChIKeyGUTOCWNMKKOUEI-UHFFFAOYSA-N
XLogP5.29
TPSA119.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.35
LogP ≤ 55.29
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'}

Analyze 3-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-pyridinyl]methyl]-1-methylpyrazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-pyridinyl]methyl]-1-methylpyrazole-5-carbonitrile?
The IUPAC name of 3-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-pyridinyl]methyl]-1-methylpyrazole-5-carbonitrile (CID 164718544) is 3-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-pyridinyl]methyl]-1-methylpyrazole-5-carbonitrile.
What is the SMILES notation for 3-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-pyridinyl]methyl]-1-methylpyrazole-5-carbonitrile?
The canonical SMILES for 3-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-pyridinyl]methyl]-1-methylpyrazole-5-carbonitrile is CC(Oc1cc(Br)cnc1[N+](=O)[O-])c1cc(F)ccc1-c1ccncc1Cc1cc(C#N)n(C)n1.
What is the InChIKey of 3-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-pyridinyl]methyl]-1-methylpyrazole-5-carbonitrile?
The InChIKey is GUTOCWNMKKOUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrFN6O3/c1-14(35-23-8-16(25)13-29-24(23)32(33)34)22-9-17(26)3-4-21(22)20-5-6-28-12-15(20)7-18-10-19(11-27)31(2)30-18/h3-6,8-10,12-14H,7H2,1-2H3.
What are the key properties of 3-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-pyridinyl]methyl]-1-methylpyrazole-5-carbonitrile?
3-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-pyridinyl]methyl]-1-methylpyrazole-5-carbonitrile has a molecular weight of 537.35 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-[1-[(5-bromo-2-nitro-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-3-pyridinyl]methyl]-1-methylpyrazole-5-carbonitrile is sourced from PubChem (CID 164718544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).