methyl 4-[(E)-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate

C26H21ClN4O4 — CID 6888543

IUPACmethyl 4-[(E)-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/NC(=O)c2cc(-c3ccc(OCc4ccccc4Cl)cc3)n[nH]2)cc1
InChIInChI=1S/C26H21ClN4O4/c1-34-26(33)19-8-6-17(7-9-19)15-28-31-25(32)24-14-23(29-30-24)18-10-12-21(13-11-18)35-16-20-4-2-3-5-22(20)27/h2-15H,16H2,1H3,(H,29,30)(H,31,32)/b28-15+
InChIKeyDJRMLBZIHHHUQC-RWPZCVJISA-N
MW488.93 g/mol
LogP4.86
Rot. Bonds8

About methyl 4-[(E)-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate

methyl 4-[(E)-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate (PubChem CID 6888543) has the molecular formula C26H21ClN4O4 and a molecular weight of 488.93 g/mol. Its IUPAC name is methyl 4-[(E)-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
PubChem CID6888543
Molecular FormulaC26H21ClN4O4
Molecular Weight488.93 g/mol
Exact Mass488.13
IUPAC Namemethyl 4-[(E)-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/NC(=O)c2cc(-c3ccc(OCc4ccccc4Cl)cc3)n[nH]2)cc1
InChIInChI=1S/C26H21ClN4O4/c1-34-26(33)19-8-6-17(7-9-19)15-28-31-25(32)24-14-23(29-30-24)18-10-12-21(13-11-18)35-16-20-4-2-3-5-22(20)27/h2-15H,16H2,1H3,(H,29,30)(H,31,32)/b28-15+
InChIKeyDJRMLBZIHHHUQC-RWPZCVJISA-N
XLogP4.86
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.93
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[(E)-[[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
CID 5342768
N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
CID 5133908
3-(4-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4527834
methyl 4-[(Z)-[[3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
CID 6005267
N-[(Z)-[4-methoxy-3-(phenoxymethyl)phenyl]methylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6167663
4-bromo-N-[(E)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 91972519
methyl 4-[(Z)-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
CID 5445489
N-[(Z)-[4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-iodobenzamide
CID 94847954
3-(2-chlorophenyl)-N-[(4-ethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1128475
3-(4-methoxyphenyl)-N-[(E)-(4-phenylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6890817
N-[(E)-(4-methoxyphenyl)methylideneamino]-3-[4-(2-phenylethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 6889139
3-(4-ethoxyphenyl)-N-[(4-methylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5076714

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate (CID 6888543) is methyl 4-[(E)-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N/NC(=O)c2cc(-c3ccc(OCc4ccccc4Cl)cc3)n[nH]2)cc1.
What is the InChIKey of methyl 4-[(E)-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate?
The InChIKey is DJRMLBZIHHHUQC-RWPZCVJISA-N. The full InChI is InChI=1S/C26H21ClN4O4/c1-34-26(33)19-8-6-17(7-9-19)15-28-31-25(32)24-14-23(29-30-24)18-10-12-21(13-11-18)35-16-20-4-2-3-5-22(20)27/h2-15H,16H2,1H3,(H,29,30)(H,31,32)/b28-15+.
What are the key properties of methyl 4-[(E)-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate?
methyl 4-[(E)-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate has a molecular weight of 488.93 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 6888543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).