N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide

C15H16N4O3 — CID 5412249

IUPACN-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCCn1cc(/C=N\NC(=O)c2ccc3c(c2)OCO3)c(C)n1
InChIInChI=1S/C15H16N4O3/c1-3-19-8-12(10(2)18-19)7-16-17-15(20)11-4-5-13-14(6-11)22-9-21-13/h4-8H,3,9H2,1-2H3,(H,17,20)/b16-7-
InChIKeyLVVGLUPSWGBGED-APSNUPSMSA-N
MW300.32 g/mol
LogP1.70
Rot. Bonds4

About N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 5412249) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID5412249
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC NameN-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCCn1cc(/C=N\NC(=O)c2ccc3c(c2)OCO3)c(C)n1
InChIInChI=1S/C15H16N4O3/c1-3-19-8-12(10(2)18-19)7-16-17-15(20)11-4-5-13-14(6-11)22-9-21-13/h4-8H,3,9H2,1-2H3,(H,17,20)/b16-7-
InChIKeyLVVGLUPSWGBGED-APSNUPSMSA-N
XLogP1.70
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.70
H-Bond Donors ≤ 51
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

(E)-1-(1,3-benzodioxol-5-yl)-3-(1-ethyl-3-methylpyrazol-4-yl)prop-2-en-1-one
CID 6311565
N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233477
N-[(2,4-dimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2593022
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5416925
3,4,5-triethoxy-N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]benzamide
CID 5431522
N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6907887
N-[[4-(diethylamino)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592801
N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592997
N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6908735
N-[(E)-[(2E)-2-(1,3-benzodioxole-5-carbonylhydrazinylidene)ethylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7303308
N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6910519
N-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 4127699

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 5412249) is N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide is CCn1cc(/C=N\NC(=O)c2ccc3c(c2)OCO3)c(C)n1.
What is the InChIKey of N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is LVVGLUPSWGBGED-APSNUPSMSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-3-19-8-12(10(2)18-19)7-16-17-15(20)11-4-5-13-14(6-11)22-9-21-13/h4-8H,3,9H2,1-2H3,(H,17,20)/b16-7-.
What are the key properties of N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 300.32 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 5412249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).