N-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C22H20BrClFN5O5 — CID 4217777

IUPACN-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCOc1cc(C=NNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc(Br)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C22H20BrClFN5O5/c1-12-21(30(32)33)13(2)29(28-12)10-20(31)27-26-9-14-7-16(23)22(19(8-14)34-3)35-11-15-17(24)5-4-6-18(15)25/h4-9H,10-11H2,1-3H3,(H,27,31)
InChIKeyMSDWTRYXGKJFSU-UHFFFAOYSA-N
MW568.79 g/mol
LogP4.70
Rot. Bonds9

About N-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 4217777) has the molecular formula C22H20BrClFN5O5 and a molecular weight of 568.79 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID4217777
Molecular FormulaC22H20BrClFN5O5
Molecular Weight568.79 g/mol
Exact Mass567.03
IUPAC NameN-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESCOc1cc(C=NNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc(Br)c1OCc1c(F)cccc1Cl
InChIInChI=1S/C22H20BrClFN5O5/c1-12-21(30(32)33)13(2)29(28-12)10-20(31)27-26-9-14-7-16(23)22(19(8-14)34-3)35-11-15-17(24)5-4-6-18(15)25/h4-9H,10-11H2,1-3H3,(H,27,31)
InChIKeyMSDWTRYXGKJFSU-UHFFFAOYSA-N
XLogP4.70
TPSA120.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.79
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-[(E)-{3-bromo-5-ethoxy-4-[(2-fluorobenzyl)oxy]phenyl}methylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 6864637
N'-[(E)-{3-bromo-5-ethoxy-4-[(2-methylbenzyl)oxy]phenyl}methylidene]-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 6868716
N'-{(E)-[4-(benzyloxy)-3-bromo-5-methoxyphenyl]methylidene}-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetohydrazide
CID 6881814
N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 1423216
N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 1422988
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 3423344
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 3459798
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 3648942
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 4054140
N-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4061774
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 4103567
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 4141454

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 4217777) is N-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is COc1cc(C=NNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)cc(Br)c1OCc1c(F)cccc1Cl.
What is the InChIKey of N-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is MSDWTRYXGKJFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClFN5O5/c1-12-21(30(32)33)13(2)29(28-12)10-20(31)27-26-9-14-7-16(23)22(19(8-14)34-3)35-11-15-17(24)5-4-6-18(15)25/h4-9H,10-11H2,1-3H3,(H,27,31).
What are the key properties of N-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 568.79 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 4217777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).