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

C22H22BrClN4O3 — CID 19659757

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)Cn2nc(C)c(Br)c2C)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C22H22BrClN4O3/c1-14-22(23)15(2)28(27-14)12-21(29)26-25-11-17-6-9-19(20(10-17)30-3)31-13-16-4-7-18(24)8-5-16/h4-11H,12-13H2,1-3H3,(H,26,29)/b25-11+
InChIKeyXOTTWPWFVVKMJC-OPEKNORGSA-N
MW505.80 g/mol
LogP4.65
Rot. Bonds8

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

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide (PubChem CID 19659757) has the molecular formula C22H22BrClN4O3 and a molecular weight of 505.80 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
PubChem CID19659757
Molecular FormulaC22H22BrClN4O3
Molecular Weight505.80 g/mol
Exact Mass504.06
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)Cn2nc(C)c(Br)c2C)ccc1OCc1ccc(Cl)cc1
InChIInChI=1S/C22H22BrClN4O3/c1-14-22(23)15(2)28(27-14)12-21(29)26-25-11-17-6-9-19(20(10-17)30-3)31-13-16-4-7-18(24)8-5-16/h4-11H,12-13H2,1-3H3,(H,26,29)/b25-11+
InChIKeyXOTTWPWFVVKMJC-OPEKNORGSA-N
XLogP4.65
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.80
LogP ≤ 54.65
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

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19661509
[4-[[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4319269
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 19659924
4-[[4-[(Z)-[[2-(4-chlorophenyl)sulfanylacetyl]hydrazinylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 126222728
4-chloro-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6087922
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(9-oxoacridin-10-yl)acetamide
CID 21212503
3-bromo-N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 6034793
3-bromo-N-[2-[2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3708830
4-(2-bromo-4-ethylphenoxy)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]butanamide
CID 19208236
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126035694
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,4,5-trimethoxybenzamide
CID 6031125
2-(4-bromophenyl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19061546

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide (CID 19659757) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide is COc1cc(/C=N/NC(=O)Cn2nc(C)c(Br)c2C)ccc1OCc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
The InChIKey is XOTTWPWFVVKMJC-OPEKNORGSA-N. The full InChI is InChI=1S/C22H22BrClN4O3/c1-14-22(23)15(2)28(27-14)12-21(29)26-25-11-17-6-9-19(20(10-17)30-3)31-13-16-4-7-18(24)8-5-16/h4-11H,12-13H2,1-3H3,(H,26,29)/b25-11+.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide has a molecular weight of 505.80 g/mol, XLogP of 4.65, 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-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 19659757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).