methyl 4-[(Z)-[[3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate

C26H22N4O4 — CID 6005267

IUPACmethyl 4-[(Z)-[[3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\NC(=O)c2cc(-c3cccc(OCc4ccccc4)c3)n[nH]2)cc1
InChIInChI=1S/C26H22N4O4/c1-33-26(32)20-12-10-18(11-13-20)16-27-30-25(31)24-15-23(28-29-24)21-8-5-9-22(14-21)34-17-19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H,28,29)(H,30,31)/b27-16-
InChIKeyWBELVMIMGNRJHM-YUMHPJSZSA-N
MW454.49 g/mol
LogP4.21
Rot. Bonds8

About methyl 4-[(Z)-[[3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate

methyl 4-[(Z)-[[3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate (PubChem CID 6005267) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is methyl 4-[(Z)-[[3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[[3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
PubChem CID6005267
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Namemethyl 4-[(Z)-[[3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N\NC(=O)c2cc(-c3cccc(OCc4ccccc4)c3)n[nH]2)cc1
InChIInChI=1S/C26H22N4O4/c1-33-26(32)20-12-10-18(11-13-20)16-27-30-25(31)24-15-23(28-29-24)21-8-5-9-22(14-21)34-17-19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H,28,29)(H,30,31)/b27-16-
InChIKeyWBELVMIMGNRJHM-YUMHPJSZSA-N
XLogP4.21
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.21
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'}

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Related Compounds

N-[(E)-(4-ethylphenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6889101
N-[(4-methoxyphenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 3684671
N-[(E)-(4-fluorophenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6888739
3-(4-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4527834
3-naphthalen-2-yl-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 86771747
3-(3-phenylmethoxyphenyl)-N-[1-(4-phenylphenyl)ethylideneamino]-1H-pyrazole-5-carboxamide
CID 3578463
methyl 4-[(E)-[[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
CID 6888543
methyl 4-[(E)-[[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
CID 5342768
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6888331
methyl 4-[(E)-[(3-naphthalen-1-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoate
CID 6872304
3-(3-ethoxyphenyl)-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6033180
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135615774

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[[3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[[3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate (CID 6005267) is methyl 4-[(Z)-[[3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[[3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[[3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N\NC(=O)c2cc(-c3cccc(OCc4ccccc4)c3)n[nH]2)cc1.
What is the InChIKey of methyl 4-[(Z)-[[3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate?
The InChIKey is WBELVMIMGNRJHM-YUMHPJSZSA-N. The full InChI is InChI=1S/C26H22N4O4/c1-33-26(32)20-12-10-18(11-13-20)16-27-30-25(31)24-15-23(28-29-24)21-8-5-9-22(14-21)34-17-19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H,28,29)(H,30,31)/b27-16-.
What are the key properties of methyl 4-[(Z)-[[3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate?
methyl 4-[(Z)-[[3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate has a molecular weight of 454.49 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[[3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 6005267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).