2-benzyl-4-deuterio-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one

C21H20N2O2 — CID 118938037

IUPAC2-benzyl-4-deuterio-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one
SMILES[2H]c1c(C(=C)OCC)c(-c2ccccc2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C21H20N2O2/c1-3-25-16(2)19-14-20(24)23(15-17-10-6-4-7-11-17)22-21(19)18-12-8-5-9-13-18/h4-14H,2-3,15H2,1H3/i14D
InChIKeyYHQKWURFNAUXCJ-FCFVPJCTSA-N
MW333.41 g/mol
LogP3.97
Rot. Bonds6

About 2-benzyl-4-deuterio-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one

2-benzyl-4-deuterio-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one (PubChem CID 118938037) has the molecular formula C21H20N2O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-benzyl-4-deuterio-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-4-deuterio-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one
PubChem CID118938037
Molecular FormulaC21H20N2O2
Molecular Weight333.41 g/mol
Exact Mass333.16
IUPAC Name2-benzyl-4-deuterio-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one
SMILES[2H]c1c(C(=C)OCC)c(-c2ccccc2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C21H20N2O2/c1-3-25-16(2)19-14-20(24)23(15-17-10-6-4-7-11-17)22-21(19)18-12-8-5-9-13-18/h4-14H,2-3,15H2,1H3/i14D
InChIKeyYHQKWURFNAUXCJ-FCFVPJCTSA-N
XLogP3.97
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-deuterio-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one?
The IUPAC name of 2-benzyl-4-deuterio-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one (CID 118938037) is 2-benzyl-4-deuterio-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one.
What is the SMILES notation for 2-benzyl-4-deuterio-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one?
The canonical SMILES for 2-benzyl-4-deuterio-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one is [2H]c1c(C(=C)OCC)c(-c2ccccc2)nn(Cc2ccccc2)c1=O.
What is the InChIKey of 2-benzyl-4-deuterio-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one?
The InChIKey is YHQKWURFNAUXCJ-FCFVPJCTSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-3-25-16(2)19-14-20(24)23(15-17-10-6-4-7-11-17)22-21(19)18-12-8-5-9-13-18/h4-14H,2-3,15H2,1H3/i14D.
What are the key properties of 2-benzyl-4-deuterio-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one?
2-benzyl-4-deuterio-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one has a molecular weight of 333.41 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-deuterio-5-(1-ethoxyethenyl)-6-phenylpyridazin-3-one is sourced from PubChem (CID 118938037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).