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

C19H16N4O4 — CID 135620182

IUPACN-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(-c2[nH]ncc2/C=N\NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H16N4O4/c1-25-15-5-2-12(3-6-15)18-14(9-20-22-18)10-21-23-19(24)13-4-7-16-17(8-13)27-11-26-16/h2-10H,11H2,1H3,(H,20,22)(H,23,24)/b21-10-
InChIKeyZGRMZQOZCLHNCN-FBHDLOMBSA-N
MW364.36 g/mol
LogP2.58
Rot. Bonds5

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

N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 135620182) has the molecular formula C19H16N4O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID135620182
Molecular FormulaC19H16N4O4
Molecular Weight364.36 g/mol
Exact Mass364.12
IUPAC NameN-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(-c2[nH]ncc2/C=N\NC(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H16N4O4/c1-25-15-5-2-12(3-6-15)18-14(9-20-22-18)10-21-23-19(24)13-4-7-16-17(8-13)27-11-26-16/h2-10H,11H2,1H3,(H,20,22)(H,23,24)/b21-10-
InChIKeyZGRMZQOZCLHNCN-FBHDLOMBSA-N
XLogP2.58
TPSA97.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.58
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

4-fluoro-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135685168
4-hydroxy-3-methoxy-N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135647372
3-ethoxy-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135684065
N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-4-propoxybenzamide
CID 3601077
N-[(E)-[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylideneamino]naphthalene-2-carboxamide
CID 135621572
N-[(Z)-(5-phenyl-1H-pyrazol-4-yl)methylideneamino]naphthalene-2-carboxamide
CID 135958015
5-bromo-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]furan-2-carboxamide
CID 135685234
5-chloro-2-methoxy-N-[(E)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135683238
4-methoxy-N-[(E)-[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135729114
4-methoxy-N-[[5-(5-nitrofuran-2-yl)-1H-pyrazol-4-yl]methylideneamino]benzamide
CID 135980784
N-[(Z)-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-4-(2-methylpropoxy)benzamide
CID 135647380
2-[5-(1,3-benzodioxol-5-yl)tetrazol-2-yl]-N-[(Z)-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methylideneamino]acetamide
CID 136816637

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 135620182) is N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide is COc1ccc(-c2[nH]ncc2/C=N\NC(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZGRMZQOZCLHNCN-FBHDLOMBSA-N. The full InChI is InChI=1S/C19H16N4O4/c1-25-15-5-2-12(3-6-15)18-14(9-20-22-18)10-21-23-19(24)13-4-7-16-17(8-13)27-11-26-16/h2-10H,11H2,1H3,(H,20,22)(H,23,24)/b21-10-.
What are the key properties of N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 364.36 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 135620182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).