N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide

C22H22ClIN4O3 — CID 98091571

IUPACN-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
SMILESCOc1ccc(/C=N\NC(=O)c2nn(C)cc2I)cc1COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C22H22ClIN4O3/c1-13-7-17(8-14(2)20(13)23)31-12-16-9-15(5-6-19(16)30-4)10-25-26-22(29)21-18(24)11-28(3)27-21/h5-11H,12H2,1-4H3,(H,26,29)/b25-10-
InChIKeyVCEYBZJKIIASAL-MRUKODCESA-N
MW552.80 g/mol
LogP4.65
Rot. Bonds7

About N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide

N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide (PubChem CID 98091571) has the molecular formula C22H22ClIN4O3 and a molecular weight of 552.80 g/mol. Its IUPAC name is N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
PubChem CID98091571
Molecular FormulaC22H22ClIN4O3
Molecular Weight552.80 g/mol
Exact Mass552.04
IUPAC NameN-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
SMILESCOc1ccc(/C=N\NC(=O)c2nn(C)cc2I)cc1COc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C22H22ClIN4O3/c1-13-7-17(8-14(2)20(13)23)31-12-16-9-15(5-6-19(16)30-4)10-25-26-22(29)21-18(24)11-28(3)27-21/h5-11H,12H2,1-4H3,(H,26,29)/b25-10-
InChIKeyVCEYBZJKIIASAL-MRUKODCESA-N
XLogP4.65
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.80
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-hydroxybenzamide
CID 4040779
N-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-3,4,5-trihydroxybenzamide
CID 3582011
N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-hydroxybenzamide
CID 6160205
N'-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 19660440
4-chloro-N-[[4-methoxy-3-(morpholin-4-ylmethyl)phenyl]methylideneamino]-1-methylpyrazole-3-carboxamide
CID 1222812
N'-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-N-(2,4-dimethoxyphenyl)oxamide
CID 4522719
2-(2-amino-1,3-thiazol-4-yl)-N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]acetamide
CID 6272239
4-amino-3,5,6-trichloro-N-[[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]pyridine-2-carboxamide
CID 1417305
N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide
CID 135411998
2-[[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]guanidine
CID 4654556
2-[(E)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]guanidine
CID 17387507
4-methoxy-N-[(Z)-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]methylideneamino]benzamide
CID 28776247

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide (CID 98091571) is N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide is COc1ccc(/C=N\NC(=O)c2nn(C)cc2I)cc1COc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide?
The InChIKey is VCEYBZJKIIASAL-MRUKODCESA-N. The full InChI is InChI=1S/C22H22ClIN4O3/c1-13-7-17(8-14(2)20(13)23)31-12-16-9-15(5-6-19(16)30-4)10-25-26-22(29)21-18(24)11-28(3)27-21/h5-11H,12H2,1-4H3,(H,26,29)/b25-10-.
What are the key properties of N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide?
N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide has a molecular weight of 552.80 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-iodo-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 98091571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).