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

C15H16N4O3 — CID 6875077

IUPACN-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCCn1ncc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C15H16N4O3/c1-3-19-10(2)12(8-17-19)7-16-18-15(20)11-4-5-13-14(6-11)22-9-21-13/h4-8H,3,9H2,1-2H3,(H,18,20)/b16-7+
InChIKeyZZEGVFCTADWKGV-FRKPEAEDSA-N
MW300.32 g/mol
LogP1.70
Rot. Bonds4

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

N-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 6875077) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is N-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID6875077
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC NameN-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCCn1ncc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C15H16N4O3/c1-3-19-10(2)12(8-17-19)7-16-18-15(20)11-4-5-13-14(6-11)22-9-21-13/h4-8H,3,9H2,1-2H3,(H,18,20)/b16-7+
InChIKeyZZEGVFCTADWKGV-FRKPEAEDSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 6875077) is N-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide is CCn1ncc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c1C.
What is the InChIKey of N-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZZEGVFCTADWKGV-FRKPEAEDSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-3-19-10(2)12(8-17-19)7-16-18-15(20)11-4-5-13-14(6-11)22-9-21-13/h4-8H,3,9H2,1-2H3,(H,18,20)/b16-7+.
What are the key properties of N-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-(1-ethyl-5-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-[(E)-(1-ethyl-5-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 6875077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).