N'-[(E)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)oxamide

C22H20BrCl2N5O5 — CID 17052842

IUPACN'-[(E)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)oxamide
SMILESCOc1cc(/C=N/NC(=O)C(=O)Nc2c(C)n(C)[nH]c2=O)cc(Br)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C22H20BrCl2N5O5/c1-11-18(20(31)29-30(11)2)27-21(32)22(33)28-26-9-12-7-14(23)19(17(8-12)34-3)35-10-13-15(24)5-4-6-16(13)25/h4-9H,10H2,1-3H3,(H,27,32)(H,28,33)(H,29,31)/b26-9+
InChIKeyANLYXSLPZVXRFV-JQAMDZJQSA-N
MW585.24 g/mol
LogP3.77
Rot. Bonds7

About N'-[(E)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)oxamide

N'-[(E)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)oxamide (PubChem CID 17052842) has the molecular formula C22H20BrCl2N5O5 and a molecular weight of 585.24 g/mol. Its IUPAC name is N'-[(E)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)oxamide.

Molecular Properties

Compound NameN'-[(E)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)oxamide
PubChem CID17052842
Molecular FormulaC22H20BrCl2N5O5
Molecular Weight585.24 g/mol
Exact Mass583.00
IUPAC NameN'-[(E)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)oxamide
SMILESCOc1cc(/C=N/NC(=O)C(=O)Nc2c(C)n(C)[nH]c2=O)cc(Br)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C22H20BrCl2N5O5/c1-11-18(20(31)29-30(11)2)27-21(32)22(33)28-26-9-12-7-14(23)19(17(8-12)34-3)35-10-13-15(24)5-4-6-16(13)25/h4-9H,10H2,1-3H3,(H,27,32)(H,28,33)(H,29,31)/b26-9+
InChIKeyANLYXSLPZVXRFV-JQAMDZJQSA-N
XLogP3.77
TPSA126.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.24
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(3-chloro-2-methylphenyl)oxamide
CID 19659955
methyl N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate
CID 5009663
N'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-bromo-2-fluorophenyl)oxamide
CID 5058990
ethyl N-[(Z)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]carbamate
CID 6299739
N'-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
CID 4090706
N'-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 4255689
N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 19658648
N'-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 19659257
N-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[(2,6-dichlorophenyl)methylsulfanyl]acetamide
CID 126144617
N'-[(E)-[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3,5-dichlorophenyl)oxamide
CID 19661069
N'-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(2,3-dichlorophenyl)oxamide
CID 4072886
N'-[(E)-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(4-ethoxyphenyl)oxamide
CID 19660962

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)oxamide?
The IUPAC name of N'-[(E)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)oxamide (CID 17052842) is N'-[(E)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)oxamide.
What is the SMILES notation for N'-[(E)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)oxamide?
The canonical SMILES for N'-[(E)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)oxamide is COc1cc(/C=N/NC(=O)C(=O)Nc2c(C)n(C)[nH]c2=O)cc(Br)c1OCc1c(Cl)cccc1Cl.
What is the InChIKey of N'-[(E)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)oxamide?
The InChIKey is ANLYXSLPZVXRFV-JQAMDZJQSA-N. The full InChI is InChI=1S/C22H20BrCl2N5O5/c1-11-18(20(31)29-30(11)2)27-21(32)22(33)28-26-9-12-7-14(23)19(17(8-12)34-3)35-10-13-15(24)5-4-6-16(13)25/h4-9H,10H2,1-3H3,(H,27,32)(H,28,33)(H,29,31)/b26-9+.
What are the key properties of N'-[(E)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)oxamide?
N'-[(E)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)oxamide has a molecular weight of 585.24 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)oxamide is sourced from PubChem (CID 17052842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).