[1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate

C34H24N4O5 — CID 46933649

IUPAC[1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)Oc1ccc2ccccc2c1/C=N/NC(=O)c1cc(-c2ccc3ccccc3c2)n[nH]1
InChIInChI=1S/C34H24N4O5/c1-21(39)42-31-13-7-6-12-27(31)34(41)43-32-17-16-23-9-4-5-11-26(23)28(32)20-35-38-33(40)30-19-29(36-37-30)25-15-14-22-8-2-3-10-24(22)18-25/h2-20H,1H3,(H,36,37)(H,38,40)/b35-20+
InChIKeyICQQXCFFGHOVQV-JEPNHJGPSA-N
MW568.59 g/mol
LogP6.29
Rot. Bonds7

About [1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate

[1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate (PubChem CID 46933649) has the molecular formula C34H24N4O5 and a molecular weight of 568.59 g/mol. Its IUPAC name is [1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate.

Molecular Properties

Compound Name[1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate
PubChem CID46933649
Molecular FormulaC34H24N4O5
Molecular Weight568.59 g/mol
Exact Mass568.17
IUPAC Name[1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)Oc1ccc2ccccc2c1/C=N/NC(=O)c1cc(-c2ccc3ccccc3c2)n[nH]1
InChIInChI=1S/C34H24N4O5/c1-21(39)42-31-13-7-6-12-27(31)34(41)43-32-17-16-23-9-4-5-11-26(23)28(32)20-35-38-33(40)30-19-29(36-37-30)25-15-14-22-8-2-3-10-24(22)18-25/h2-20H,1H3,(H,36,37)(H,38,40)/b35-20+
InChIKeyICQQXCFFGHOVQV-JEPNHJGPSA-N
XLogP6.29
TPSA122.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.59
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2-hydroxynaphthalen-1-yl)methylidene]-3-(naphthalen-2-yl)-1H-pyrazole-5-carbohydrazide
CID 135515522
N'-[(E)-(2-methoxynaphthalen-1-yl)methylidene]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 5344275
N'-[(E)-(2-ethoxynaphthalen-1-yl)methylidene]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 9556534
N'-[(E)-(3,4-Dimethoxyphenyl)methylidene]-3-(2-naphthyl)-1H-pyrazole-5-carbohydrazide
CID 6889181
N'-(3-Methoxybenzylidene)-3-(2-naphthyl)-1H-pyrazole-5-carbohydrazide
CID 5342734
N'-[(E)-(4-methoxyphenyl)methylidene]-3-(2-naphthyl)-1H-pyrazole-5-carbohydrazide
CID 5343067
N'-(2-methoxybenzylidene)-3-(2-naphthyl)-1H-pyrazole-5-carbohydrazide
CID 5343137
3-(4-methoxyphenyl)-N-[(E)-naphthalen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 52943640
N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
CID 164619795
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
CID 164627273
CID 2046220
CID 2046220
CID 5234558
CID 5234558

Frequently Asked Questions

What is the IUPAC name of [1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate?
The IUPAC name of [1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate (CID 46933649) is [1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate.
What is the SMILES notation for [1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate?
The canonical SMILES for [1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)Oc1ccc2ccccc2c1/C=N/NC(=O)c1cc(-c2ccc3ccccc3c2)n[nH]1.
What is the InChIKey of [1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate?
The InChIKey is ICQQXCFFGHOVQV-JEPNHJGPSA-N. The full InChI is InChI=1S/C34H24N4O5/c1-21(39)42-31-13-7-6-12-27(31)34(41)43-32-17-16-23-9-4-5-11-26(23)28(32)20-35-38-33(40)30-19-29(36-37-30)25-15-14-22-8-2-3-10-24(22)18-25/h2-20H,1H3,(H,36,37)(H,38,40)/b35-20+.
What are the key properties of [1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate?
[1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate has a molecular weight of 568.59 g/mol, XLogP of 6.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(E)-[(3-naphthalen-2-yl-1H-pyrazole-5-carbonyl)hydrazinylidene]methyl]naphthalen-2-yl] 2-acetyloxybenzoate is sourced from PubChem (CID 46933649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).