N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2,4,6-trichloroaniline

C20H18BrCl3N4O — CID 6114960

IUPACN-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2,4,6-trichloroaniline
SMILESCOc1ccc(/C=N\Nc2c(Cl)cc(Cl)cc2Cl)cc1Cn1nc(C)c(Br)c1C
InChIInChI=1S/C20H18BrCl3N4O/c1-11-19(21)12(2)28(27-11)10-14-6-13(4-5-18(14)29-3)9-25-26-20-16(23)7-15(22)8-17(20)24/h4-9,26H,10H2,1-3H3/b25-9-
InChIKeyQKBHDXZRDKNGGN-MWYAZZEHSA-N
MW516.65 g/mol
LogP6.73
Rot. Bonds6

About N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2,4,6-trichloroaniline

N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2,4,6-trichloroaniline (PubChem CID 6114960) has the molecular formula C20H18BrCl3N4O and a molecular weight of 516.65 g/mol. Its IUPAC name is N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2,4,6-trichloroaniline.

Molecular Properties

Compound NameN-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2,4,6-trichloroaniline
PubChem CID6114960
Molecular FormulaC20H18BrCl3N4O
Molecular Weight516.65 g/mol
Exact Mass513.97
IUPAC NameN-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2,4,6-trichloroaniline
SMILESCOc1ccc(/C=N\Nc2c(Cl)cc(Cl)cc2Cl)cc1Cn1nc(C)c(Br)c1C
InChIInChI=1S/C20H18BrCl3N4O/c1-11-19(21)12(2)28(27-11)10-14-6-13(4-5-18(14)29-3)9-25-26-20-16(23)7-15(22)8-17(20)24/h4-9,26H,10H2,1-3H3/b25-9-
InChIKeyQKBHDXZRDKNGGN-MWYAZZEHSA-N
XLogP6.73
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.65
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2,4,6-trichloro-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]aniline
CID 3791654
N-[(E)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 46495342
N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 5454100
N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(3-methoxyphenoxy)acetamide
CID 6020701
N-[[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 3537436
2,4,6-trichloro-N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]aniline
CID 5097716
2,4,6-trichloro-N-[(E)-[4-methoxy-3-(pyridin-2-ylsulfanylmethyl)phenyl]methylideneamino]aniline
CID 46496624
2-methoxy-4-[(Z)-[(2,4,6-trichlorophenyl)hydrazinylidene]methyl]phenol
CID 136853833
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 19659757
N-[(E)-[3-[(4-bromo-5-methyl-3-nitropyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 46496630
2,4,6-trichloro-N-[(Z)-(4-methylphenyl)methylideneamino]aniline
CID 6050977
1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carbaldehyde
CID 43647283

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2,4,6-trichloroaniline?
The IUPAC name of N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2,4,6-trichloroaniline (CID 6114960) is N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2,4,6-trichloroaniline.
What is the SMILES notation for N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2,4,6-trichloroaniline?
The canonical SMILES for N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2,4,6-trichloroaniline is COc1ccc(/C=N\Nc2c(Cl)cc(Cl)cc2Cl)cc1Cn1nc(C)c(Br)c1C.
What is the InChIKey of N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2,4,6-trichloroaniline?
The InChIKey is QKBHDXZRDKNGGN-MWYAZZEHSA-N. The full InChI is InChI=1S/C20H18BrCl3N4O/c1-11-19(21)12(2)28(27-11)10-14-6-13(4-5-18(14)29-3)9-25-26-20-16(23)7-15(22)8-17(20)24/h4-9,26H,10H2,1-3H3/b25-9-.
What are the key properties of N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2,4,6-trichloroaniline?
N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2,4,6-trichloroaniline has a molecular weight of 516.65 g/mol, XLogP of 6.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]methylideneamino]-2,4,6-trichloroaniline is sourced from PubChem (CID 6114960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).