N-[(E)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

C22H21Cl2N5O4 — CID 19660892

IUPACN-[(E)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESC/C(=N\NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H21Cl2N5O4/c1-13(25-26-21(30)11-28-15(3)22(29(31)32)14(2)27-28)16-5-8-19(9-6-16)33-12-17-4-7-18(23)10-20(17)24/h4-10H,11-12H2,1-3H3,(H,26,30)/b25-13+
InChIKeyFOEOQROKZNHSGM-DHRITJCHSA-N
MW490.35 g/mol
LogP4.83
Rot. Bonds8

About N-[(E)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide

N-[(E)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (PubChem CID 19660892) has the molecular formula C22H21Cl2N5O4 and a molecular weight of 490.35 g/mol. Its IUPAC name is N-[(E)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
PubChem CID19660892
Molecular FormulaC22H21Cl2N5O4
Molecular Weight490.35 g/mol
Exact Mass489.10
IUPAC NameN-[(E)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
SMILESC/C(=N\NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C22H21Cl2N5O4/c1-13(25-26-21(30)11-28-15(3)22(29(31)32)14(2)27-28)16-5-8-19(9-6-16)33-12-17-4-7-18(23)10-20(17)24/h4-10H,11-12H2,1-3H3,(H,26,30)/b25-13+
InChIKeyFOEOQROKZNHSGM-DHRITJCHSA-N
XLogP4.83
TPSA111.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.35
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4116955
N-[(E)-1-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 19661517
[4-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 3-methoxybenzoate
CID 19659820
[2-[(E)-N-[[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 19659864
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(E)-1-[4-(tetrazol-1-yl)phenyl]ethylideneamino]acetamide
CID 44726903
N-(3-chloro-4-fluorophenyl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 4805815
N-(4-bromo-2-methylphenyl)-N'-[(E)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylideneamino]oxamide
CID 19658779
[(Z)-[amino-(2,4-dichlorophenyl)methylidene]amino] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 19292128
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19337215
2-(3,5-dimethylpyrazol-1-yl)-N-[1-(4-propoxyphenyl)ethylideneamino]acetamide
CID 78600372
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(Z)-(4-methoxyphenyl)methylideneamino]acetamide
CID 5423521
[2-(2,5-dichloroanilino)-2-oxoethyl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7869476

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[(E)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide (CID 19660892) is N-[(E)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[(E)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[(E)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is C/C(=N\NC(=O)Cn1nc(C)c([N+](=O)[O-])c1C)c1ccc(OCc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[(E)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
The InChIKey is FOEOQROKZNHSGM-DHRITJCHSA-N. The full InChI is InChI=1S/C22H21Cl2N5O4/c1-13(25-26-21(30)11-28-15(3)22(29(31)32)14(2)27-28)16-5-8-19(9-6-16)33-12-17-4-7-18(23)10-20(17)24/h4-10H,11-12H2,1-3H3,(H,26,30)/b25-13+.
What are the key properties of N-[(E)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide?
N-[(E)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide has a molecular weight of 490.35 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-[(2,4-dichlorophenyl)methoxy]phenyl]ethylideneamino]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19660892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).