2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide

C22H22BrFN4O2 — CID 4087723

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide
SMILESCC(=NNC(=O)Cn1nc(C)c(Br)c1C)c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C22H22BrFN4O2/c1-14(25-26-21(29)12-28-16(3)22(23)15(2)27-28)18-6-10-20(11-7-18)30-13-17-4-8-19(24)9-5-17/h4-11H,12-13H2,1-3H3,(H,26,29)
InChIKeyFIWUZQMBVIGNQL-UHFFFAOYSA-N
MW473.35 g/mol
LogP4.52
Rot. Bonds7

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide (PubChem CID 4087723) has the molecular formula C22H22BrFN4O2 and a molecular weight of 473.35 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide
PubChem CID4087723
Molecular FormulaC22H22BrFN4O2
Molecular Weight473.35 g/mol
Exact Mass472.09
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide
SMILESCC(=NNC(=O)Cn1nc(C)c(Br)c1C)c1ccc(OCc2ccc(F)cc2)cc1
InChIInChI=1S/C22H22BrFN4O2/c1-14(25-26-21(29)12-28-16(3)22(23)15(2)27-28)18-6-10-20(11-7-18)30-13-17-4-8-19(24)9-5-17/h4-11H,12-13H2,1-3H3,(H,26,29)
InChIKeyFIWUZQMBVIGNQL-UHFFFAOYSA-N
XLogP4.52
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide (CID 4087723) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide is CC(=NNC(=O)Cn1nc(C)c(Br)c1C)c1ccc(OCc2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide?
The InChIKey is FIWUZQMBVIGNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN4O2/c1-14(25-26-21(29)12-28-16(3)22(23)15(2)27-28)18-6-10-20(11-7-18)30-13-17-4-8-19(24)9-5-17/h4-11H,12-13H2,1-3H3,(H,26,29).
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide has a molecular weight of 473.35 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[4-[(4-fluorophenyl)methoxy]phenyl]ethylideneamino]acetamide is sourced from PubChem (CID 4087723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).