2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide

C22H21BrN4O3 — CID 112822089

IUPAC2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide
SMILESCCOc1cc(C#N)cc(Br)c1OCC(=O)Nc1ccnn1Cc1ccc(C)cc1
InChIInChI=1S/C22H21BrN4O3/c1-3-29-19-11-17(12-24)10-18(23)22(19)30-14-21(28)26-20-8-9-25-27(20)13-16-6-4-15(2)5-7-16/h4-11H,3,13-14H2,1-2H3,(H,26,28)
InChIKeyNSDFZRXXBHBEFL-UHFFFAOYSA-N
MW469.34 g/mol
LogP4.29
Rot. Bonds8

About 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide

2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide (PubChem CID 112822089) has the molecular formula C22H21BrN4O3 and a molecular weight of 469.34 g/mol. Its IUPAC name is 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide
PubChem CID112822089
Molecular FormulaC22H21BrN4O3
Molecular Weight469.34 g/mol
Exact Mass468.08
IUPAC Name2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide
SMILESCCOc1cc(C#N)cc(Br)c1OCC(=O)Nc1ccnn1Cc1ccc(C)cc1
InChIInChI=1S/C22H21BrN4O3/c1-3-29-19-11-17(12-24)10-18(23)22(19)30-14-21(28)26-20-8-9-25-27(20)13-16-6-4-15(2)5-7-16/h4-11H,3,13-14H2,1-2H3,(H,26,28)
InChIKeyNSDFZRXXBHBEFL-UHFFFAOYSA-N
XLogP4.29
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 7706813
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 7706828
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide
CID 55762616
N-[2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-2-(4-methylphenoxy)acetamide
CID 35579074
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(2,4,6-trimethyl-3-pyridinyl)acetamide
CID 78870008
N-(2-benzylpyrazol-3-yl)-2-(2-ethoxyphenoxy)acetamide
CID 7492056
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(3-cyanophenyl)acetamide
CID 38468772
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(2,4-dimethylphenyl)methyl]acetamide
CID 55670661
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[(3-bromophenyl)methyl]acetamide
CID 55670276
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(4-propan-2-ylphenyl)acetamide
CID 7706808
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-propan-2-ylacetamide
CID 39877203
N-[2-[(3-bromophenyl)methyl]pyrazol-3-yl]-2-(2,5-dimethylphenoxy)acetamide
CID 55776337

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide?
The IUPAC name of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide (CID 112822089) is 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide?
The canonical SMILES for 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide is CCOc1cc(C#N)cc(Br)c1OCC(=O)Nc1ccnn1Cc1ccc(C)cc1.
What is the InChIKey of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide?
The InChIKey is NSDFZRXXBHBEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O3/c1-3-29-19-11-17(12-24)10-18(23)22(19)30-14-21(28)26-20-8-9-25-27(20)13-16-6-4-15(2)5-7-16/h4-11H,3,13-14H2,1-2H3,(H,26,28).
What are the key properties of 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide?
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide has a molecular weight of 469.34 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-[2-[(4-methylphenyl)methyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 112822089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).