N-(1,3-benzodioxol-5-yl)-6-(prop-2-enylamino)pyridazine-3-carboxamide

C15H14N4O3 — CID 109110351

IUPACN-(1,3-benzodioxol-5-yl)-6-(prop-2-enylamino)pyridazine-3-carboxamide
SMILESC=CCNc1ccc(C(=O)Nc2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C15H14N4O3/c1-2-7-16-14-6-4-11(18-19-14)15(20)17-10-3-5-12-13(8-10)22-9-21-12/h2-6,8H,1,7,9H2,(H,16,19)(H,17,20)
InChIKeyABJPBCNEJJCTTO-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.06
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-6-(prop-2-enylamino)pyridazine-3-carboxamide

N-(1,3-benzodioxol-5-yl)-6-(prop-2-enylamino)pyridazine-3-carboxamide (PubChem CID 109110351) has the molecular formula C15H14N4O3 and a molecular weight of 298.30 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-6-(prop-2-enylamino)pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-6-(prop-2-enylamino)pyridazine-3-carboxamide
PubChem CID109110351
Molecular FormulaC15H14N4O3
Molecular Weight298.30 g/mol
Exact Mass298.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-6-(prop-2-enylamino)pyridazine-3-carboxamide
SMILESC=CCNc1ccc(C(=O)Nc2ccc3c(c2)OCO3)nn1
InChIInChI=1S/C15H14N4O3/c1-2-7-16-14-6-4-11(18-19-14)15(20)17-10-3-5-12-13(8-10)22-9-21-12/h2-6,8H,1,7,9H2,(H,16,19)(H,17,20)
InChIKeyABJPBCNEJJCTTO-UHFFFAOYSA-N
XLogP2.06
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-6-(butylamino)pyridazine-3-carboxamide
CID 109110742
N-(3,4-dimethylphenyl)-6-(prop-2-enylamino)pyridazine-3-carboxamide
CID 109110282
N-(3-fluorophenyl)-6-(prop-2-enylamino)pyridazine-3-carboxamide
CID 109110345
N-(3,5-dichlorophenyl)-6-(prop-2-enylamino)pyridazine-3-carboxamide
CID 109110366
N-(1,3-benzodioxol-5-yl)-6-(4-fluoroanilino)pyridazine-3-carboxamide
CID 109128499
N-(1,3-benzodioxol-5-yl)-6-(2-morpholin-4-ylethylamino)pyridazine-3-carboxamide
CID 109115624
N-(1,3-benzodioxol-5-yl)-6-[(3-methylphenyl)methylamino]pyridazine-3-carboxamide
CID 109118331
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-methylpropylamino)pyridazine-3-carboxamide
CID 109111127
N-(4-cyanophenyl)-6-(prop-2-enylamino)pyridazine-3-carboxamide
CID 109110375
methyl 4-[[6-(prop-2-enylamino)pyridazine-3-carbonyl]amino]benzoate
CID 109110332
N-[6-(prop-2-enylamino)pyridazin-3-yl]-1,3-benzodioxole-5-sulfonamide
CID 113038278
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(prop-2-enylamino)pyridine-2-carboxamide
CID 109202435

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-6-(prop-2-enylamino)pyridazine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-6-(prop-2-enylamino)pyridazine-3-carboxamide (CID 109110351) is N-(1,3-benzodioxol-5-yl)-6-(prop-2-enylamino)pyridazine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-6-(prop-2-enylamino)pyridazine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-6-(prop-2-enylamino)pyridazine-3-carboxamide is C=CCNc1ccc(C(=O)Nc2ccc3c(c2)OCO3)nn1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-6-(prop-2-enylamino)pyridazine-3-carboxamide?
The InChIKey is ABJPBCNEJJCTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3/c1-2-7-16-14-6-4-11(18-19-14)15(20)17-10-3-5-12-13(8-10)22-9-21-12/h2-6,8H,1,7,9H2,(H,16,19)(H,17,20).
What are the key properties of N-(1,3-benzodioxol-5-yl)-6-(prop-2-enylamino)pyridazine-3-carboxamide?
N-(1,3-benzodioxol-5-yl)-6-(prop-2-enylamino)pyridazine-3-carboxamide has a molecular weight of 298.30 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-6-(prop-2-enylamino)pyridazine-3-carboxamide is sourced from PubChem (CID 109110351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).