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

C22H22BrFN4O3 — CID 3423344

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1cc(C=NNC(=O)Cn2nc(C)c(Br)c2C)ccc1OCc1ccccc1F
InChIInChI=1S/C22H22BrFN4O3/c1-14-22(23)15(2)28(27-14)12-21(29)26-25-11-16-8-9-19(20(10-16)30-3)31-13-17-6-4-5-7-18(17)24/h4-11H,12-13H2,1-3H3,(H,26,29)
InChIKeyOSPVMPVGBSGSKS-UHFFFAOYSA-N
MW489.35 g/mol
LogP4.14
Rot. Bonds8

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

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide (PubChem CID 3423344) has the molecular formula C22H22BrFN4O3 and a molecular weight of 489.35 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
PubChem CID3423344
Molecular FormulaC22H22BrFN4O3
Molecular Weight489.35 g/mol
Exact Mass488.09
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1cc(C=NNC(=O)Cn2nc(C)c(Br)c2C)ccc1OCc1ccccc1F
InChIInChI=1S/C22H22BrFN4O3/c1-14-22(23)15(2)28(27-14)12-21(29)26-25-11-16-8-9-19(20(10-16)30-3)31-13-17-6-4-5-7-18(17)24/h4-11H,12-13H2,1-3H3,(H,26,29)
InChIKeyOSPVMPVGBSGSKS-UHFFFAOYSA-N
XLogP4.14
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.35
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

4-bromo-1,3-dimethyl-N'-(3-phenoxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 6874646
N'-[(E)-{3-ethoxy-4-[(4-fluorobenzyl)oxy]phenyl}methylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 6884009
N'-[(E)-{3-bromo-5-ethoxy-4-[(2-fluorobenzyl)oxy]phenyl}methylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 6864637
[4-[[[2-(3,5-Dimethylpyrazol-1-yl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 44201393
3-(3,5-dimethyl-1H-pyrazol-1-yl)-N'-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidene]propanehydrazide
CID 135650461
N'-[4-(benzyloxy)-3-ethoxybenzylidene]-4-bromo-1-methyl-1H-pyrazole-3-carbohydrazide
CID 9617734
N'-{(E)-[4-(benzyloxy)-3-bromo-5-methoxyphenyl]methylidene}-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 6881814
N'-[(E)-1,3-benzodioxol-5-ylmethylidene]-2-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetohydrazide
CID 6890516
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 1423216
N-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 1928781
2-(benzotriazol-1-yl)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 176420984
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 1222046

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide (CID 3423344) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide is COc1cc(C=NNC(=O)Cn2nc(C)c(Br)c2C)ccc1OCc1ccccc1F.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The InChIKey is OSPVMPVGBSGSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrFN4O3/c1-14-22(23)15(2)28(27-14)12-21(29)26-25-11-16-8-9-19(20(10-16)30-3)31-13-17-6-4-5-7-18(17)24/h4-11H,12-13H2,1-3H3,(H,26,29).
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide has a molecular weight of 489.35 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 3423344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).