methyl 4-[(E)-[(3-naphthalen-1-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoate

C23H18N4O3 — CID 6872304

IUPACmethyl 4-[(E)-[(3-naphthalen-1-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/NC(=O)c2cc(-c3cccc4ccccc34)n[nH]2)cc1
InChIInChI=1S/C23H18N4O3/c1-30-23(29)17-11-9-15(10-12-17)14-24-27-22(28)21-13-20(25-26-21)19-8-4-6-16-5-2-3-7-18(16)19/h2-14H,1H3,(H,25,26)(H,27,28)/b24-14+
InChIKeyRKUCZFODHHECON-ZVHZXABRSA-N
MW398.42 g/mol
LogP3.78
Rot. Bonds5

About methyl 4-[(E)-[(3-naphthalen-1-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoate

methyl 4-[(E)-[(3-naphthalen-1-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoate (PubChem CID 6872304) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is methyl 4-[(E)-[(3-naphthalen-1-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[(3-naphthalen-1-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoate
PubChem CID6872304
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC Namemethyl 4-[(E)-[(3-naphthalen-1-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=N/NC(=O)c2cc(-c3cccc4ccccc34)n[nH]2)cc1
InChIInChI=1S/C23H18N4O3/c1-30-23(29)17-11-9-15(10-12-17)14-24-27-22(28)21-13-20(25-26-21)19-8-4-6-16-5-2-3-7-18(16)19/h2-14H,1H3,(H,25,26)(H,27,28)/b24-14+
InChIKeyRKUCZFODHHECON-ZVHZXABRSA-N
XLogP3.78
TPSA96.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.78
H-Bond Donors ≤ 52
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

N-[(4-fluorophenyl)methylideneamino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide
CID 1390076
methyl 4-[[[3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
CID 1184963
methyl 4-[(Z)-[[3-(2,4-dichlorophenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
CID 5445489
3-naphthalen-1-yl-N-(naphthalen-1-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 1357967
N-[(Z)-(4-ethylphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6256744
methyl 4-[(Z)-[[3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
CID 6005267
N-(benzylideneamino)-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 760975
methyl 4-[(E)-[[3-(4-ethoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate
CID 5342768
N-[3-(2-methoxyphenyl)prop-2-enylideneamino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide
CID 4213506
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide
CID 135437789
3-(2-butoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6888513
3-(2-ethoxyphenyl)-N-[(4-fluorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1128639

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-[(3-naphthalen-1-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(E)-[(3-naphthalen-1-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoate (CID 6872304) is methyl 4-[(E)-[(3-naphthalen-1-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[(3-naphthalen-1-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[(3-naphthalen-1-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoate is COC(=O)c1ccc(/C=N/NC(=O)c2cc(-c3cccc4ccccc34)n[nH]2)cc1.
What is the InChIKey of methyl 4-[(E)-[(3-naphthalen-1-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoate?
The InChIKey is RKUCZFODHHECON-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H18N4O3/c1-30-23(29)17-11-9-15(10-12-17)14-24-27-22(28)21-13-20(25-26-21)19-8-4-6-16-5-2-3-7-18(16)19/h2-14H,1H3,(H,25,26)(H,27,28)/b24-14+.
What are the key properties of methyl 4-[(E)-[(3-naphthalen-1-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoate?
methyl 4-[(E)-[(3-naphthalen-1-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoate has a molecular weight of 398.42 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[(3-naphthalen-1-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]benzoate is sourced from PubChem (CID 6872304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).