N-(1-phenyl-6-propoxypyridazin-4-ylidene)but-3-enamide

C17H19N3O2 — CID 21246197

IUPACN-(1-phenyl-6-propoxypyridazin-4-ylidene)but-3-enamide
SMILESC=CCC(=O)/N=c1\cnn(-c2ccccc2)c(OCCC)c1
InChIInChI=1S/C17H19N3O2/c1-3-8-16(21)19-14-12-17(22-11-4-2)20(18-13-14)15-9-6-5-7-10-15/h3,5-7,9-10,12-13H,1,4,8,11H2,2H3/b19-14-
InChIKeyDHYPTPGXMFEFQE-RGEXLXHISA-N
MW297.36 g/mol
LogP2.66
Rot. Bonds6

About N-(1-phenyl-6-propoxypyridazin-4-ylidene)but-3-enamide

N-(1-phenyl-6-propoxypyridazin-4-ylidene)but-3-enamide (PubChem CID 21246197) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is N-(1-phenyl-6-propoxypyridazin-4-ylidene)but-3-enamide.

Molecular Properties

Compound NameN-(1-phenyl-6-propoxypyridazin-4-ylidene)but-3-enamide
PubChem CID21246197
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC NameN-(1-phenyl-6-propoxypyridazin-4-ylidene)but-3-enamide
SMILESC=CCC(=O)/N=c1\cnn(-c2ccccc2)c(OCCC)c1
InChIInChI=1S/C17H19N3O2/c1-3-8-16(21)19-14-12-17(22-11-4-2)20(18-13-14)15-9-6-5-7-10-15/h3,5-7,9-10,12-13H,1,4,8,11H2,2H3/b19-14-
InChIKeyDHYPTPGXMFEFQE-RGEXLXHISA-N
XLogP2.66
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-phenyl-6-propoxypyridazin-4-ylidene)but-3-enamide?
The IUPAC name of N-(1-phenyl-6-propoxypyridazin-4-ylidene)but-3-enamide (CID 21246197) is N-(1-phenyl-6-propoxypyridazin-4-ylidene)but-3-enamide.
What is the SMILES notation for N-(1-phenyl-6-propoxypyridazin-4-ylidene)but-3-enamide?
The canonical SMILES for N-(1-phenyl-6-propoxypyridazin-4-ylidene)but-3-enamide is C=CCC(=O)/N=c1\cnn(-c2ccccc2)c(OCCC)c1.
What is the InChIKey of N-(1-phenyl-6-propoxypyridazin-4-ylidene)but-3-enamide?
The InChIKey is DHYPTPGXMFEFQE-RGEXLXHISA-N. The full InChI is InChI=1S/C17H19N3O2/c1-3-8-16(21)19-14-12-17(22-11-4-2)20(18-13-14)15-9-6-5-7-10-15/h3,5-7,9-10,12-13H,1,4,8,11H2,2H3/b19-14-.
What are the key properties of N-(1-phenyl-6-propoxypyridazin-4-ylidene)but-3-enamide?
N-(1-phenyl-6-propoxypyridazin-4-ylidene)but-3-enamide has a molecular weight of 297.36 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenyl-6-propoxypyridazin-4-ylidene)but-3-enamide is sourced from PubChem (CID 21246197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).