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

C22H21Br2FN4O3 — CID 19659924

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)Cn2nc(C)c(Br)c2C)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C22H21Br2FN4O3/c1-13-21(24)14(2)29(28-13)11-20(30)27-26-10-16-8-18(23)22(19(9-16)31-3)32-12-15-4-6-17(25)7-5-15/h4-10H,11-12H2,1-3H3,(H,27,30)/b26-10+
InChIKeyVUJZFDIRCZVXDR-NSKAYECMSA-N
MW568.24 g/mol
LogP4.90
Rot. Bonds8

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

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide (PubChem CID 19659924) has the molecular formula C22H21Br2FN4O3 and a molecular weight of 568.24 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
PubChem CID19659924
Molecular FormulaC22H21Br2FN4O3
Molecular Weight568.24 g/mol
Exact Mass566.00
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)Cn2nc(C)c(Br)c2C)cc(Br)c1OCc1ccc(F)cc1
InChIInChI=1S/C22H21Br2FN4O3/c1-13-21(24)14(2)29(28-13)11-20(30)27-26-10-16-8-18(23)22(19(9-16)31-3)32-12-15-4-6-17(25)7-5-15/h4-10H,11-12H2,1-3H3,(H,27,30)/b26-10+
InChIKeyVUJZFDIRCZVXDR-NSKAYECMSA-N
XLogP4.90
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.24
LogP ≤ 54.90
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

N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126237319
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 19659757
N-[(E)-[3-bromo-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126248618
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19661509
N-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluoroanilino)acetamide
CID 126368738
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)propanediamide
CID 3293793
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide
CID 4198861
N-[(Z)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-chlorobenzamide
CID 94846730
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 6890412
N-[(Z)-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylsulfanylacetamide
CID 126191692
N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126248504
N-[(E)-(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126245914

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide (CID 19659924) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide is COc1cc(/C=N/NC(=O)Cn2nc(C)c(Br)c2C)cc(Br)c1OCc1ccc(F)cc1.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide?
The InChIKey is VUJZFDIRCZVXDR-NSKAYECMSA-N. The full InChI is InChI=1S/C22H21Br2FN4O3/c1-13-21(24)14(2)29(28-13)11-20(30)27-26-10-16-8-18(23)22(19(9-16)31-3)32-12-15-4-6-17(25)7-5-15/h4-10H,11-12H2,1-3H3,(H,27,30)/b26-10+.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide has a molecular weight of 568.24 g/mol, XLogP of 4.90, 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)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 19659924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).