N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide

C23H20N4O3 — CID 6889181

IUPACN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc(-c3ccc4ccccc4c3)n[nH]2)cc1OC
InChIInChI=1S/C23H20N4O3/c1-29-21-10-7-15(11-22(21)30-2)14-24-27-23(28)20-13-19(25-26-20)18-9-8-16-5-3-4-6-17(16)12-18/h3-14H,1-2H3,(H,25,26)(H,27,28)/b24-14+
InChIKeyVMILUDJGLOBTQY-ZVHZXABRSA-N
MW400.44 g/mol
LogP4.01
Rot. Bonds6

About N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide

N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide (PubChem CID 6889181) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
PubChem CID6889181
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC NameN-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
SMILESCOc1ccc(/C=N/NC(=O)c2cc(-c3ccc4ccccc4c3)n[nH]2)cc1OC
InChIInChI=1S/C23H20N4O3/c1-29-21-10-7-15(11-22(21)30-2)14-24-27-23(28)20-13-19(25-26-20)18-9-8-16-5-3-4-6-17(16)12-18/h3-14H,1-2H3,(H,25,26)(H,27,28)/b24-14+
InChIKeyVMILUDJGLOBTQY-ZVHZXABRSA-N
XLogP4.01
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.01
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-[(E)-1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5342941
N'-[(2-hydroxynaphthalen-1-yl)methylidene]-3-(naphthalen-2-yl)-1H-pyrazole-5-carbohydrazide
CID 135515522
3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 785587
N'-[(E)-(2-methoxynaphthalen-1-yl)methylidene]-3-methyl-1H-pyrazole-5-carbohydrazide
CID 5344275
N'-[(E)-(3-methoxyphenyl)methylidene]-4,5-dihydro-1H-benzo[g]indazole-3-carbohydrazide
CID 6862143
(E)-3-cyclopropyl-N'-(3,4-dimethoxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 6867422
(E)-3-(4-chlorophenyl)-N'-(3,4-dimethoxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 6866068
N'-(3-Ethoxy-4-HO-benzylidene)-3-(3-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 135405834
3-(1-adamantyl)-N'-(3-methoxybenzylidene)-1H-pyrazole-5-carbohydrazide
CID 5342857
5-(4-Meo-PH)-2H-pyrazole-3-carboxylic acid (3,4,5-tri-meo-benzylidene)-hydrazide
CID 5726113
N'-[(1Z,2E)-3-(2-furyl)prop-2-enylidene]-3-(2-naphthyl)-1H-pyrazole-5-carbohydrazide
CID 6030986
(E)-N'-(3,4-dimethoxybenzylidene)-4,5-dihydro-1H-benzo[g]indazole-3-carbohydrazide
CID 6862138

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide (CID 6889181) is N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide is COc1ccc(/C=N/NC(=O)c2cc(-c3ccc4ccccc4c3)n[nH]2)cc1OC.
What is the InChIKey of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide?
The InChIKey is VMILUDJGLOBTQY-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-29-21-10-7-15(11-22(21)30-2)14-24-27-23(28)20-13-19(25-26-20)18-9-8-16-5-3-4-6-17(16)12-18/h3-14H,1-2H3,(H,25,26)(H,27,28)/b24-14+.
What are the key properties of N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide?
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6889181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).