N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide

C25H20N4O4 — CID 1364230

IUPACN-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H20N4O4/c1-31-21-10-7-17(8-11-21)24-19(15-29(28-24)20-5-3-2-4-6-20)14-26-27-25(30)18-9-12-22-23(13-18)33-16-32-22/h2-15H,16H2,1H3,(H,27,30)
InChIKeyNZDGXEGEQNJOKW-UHFFFAOYSA-N
MW440.46 g/mol
LogP4.04
Rot. Bonds6

About N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 1364230) has the molecular formula C25H20N4O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID1364230
Molecular FormulaC25H20N4O4
Molecular Weight440.46 g/mol
Exact Mass440.15
IUPAC NameN-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H20N4O4/c1-31-21-10-7-17(8-11-21)24-19(15-29(28-24)20-5-3-2-4-6-20)14-26-27-25(30)18-9-12-22-23(13-18)33-16-32-22/h2-15H,16H2,1H3,(H,27,30)
InChIKeyNZDGXEGEQNJOKW-UHFFFAOYSA-N
XLogP4.04
TPSA86.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
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'}

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N'-{(E)-[4-(dimethylamino)phenyl]methylidene}-1H-pyrazole-5-carbohydrazide
CID 9619635
N-[(E)-(1-ethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6874720
N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methylene]-1,3-benzodioxole-5-carbohydrazide
CID 6875071
N'-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methylene]-1,3-benzodioxole-5-carbohydrazide
CID 6875077
ethyl 4-({[3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoate
CID 2360935
1-(2-cyanoethyl)-3-(3,4-dimethoxyphenyl)-N-(4-methoxyphenyl)-1H-pyrazole-4-carboxamide
CID 2489963
N'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylene]-1,3-benzodioxole-5-carbohydrazide
CID 5412212
N-[(E)-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylideneamino]-3,4,5-triethoxybenzamide
CID 6901329
(E)-1-(1,3-benzodioxol-5-yl)-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
CID 9028090
Tert-butyl 4-(4-{[(2H-1,3-benzodioxol-5-YL)methyl]carbamoyl}-1-(4-methoxyphenyl)-1H-pyrazol-5-YL)piperidine-1-carboxylate
CID 16024094
6-[3-Pyrazolyl-1-propyl]5,3-dimethoxy-8,9-methyl enedioxy-5,11-dioxo-11H-indeno[1,2-c]isoquinoline
CID 16090528
methyl 1-{[3-(1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}-4-piperidinecarboxylate
CID 16190626

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 1364230) is N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide is COc1ccc(-c2nn(-c3ccccc3)cc2C=NNC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is NZDGXEGEQNJOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O4/c1-31-21-10-7-17(8-11-21)24-19(15-29(28-24)20-5-3-2-4-6-20)14-26-27-25(30)18-9-12-22-23(13-18)33-16-32-22/h2-15H,16H2,1H3,(H,27,30).
What are the key properties of N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 440.46 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 1364230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).