5-azido-2-(4-chlorophenyl)-4-(4-phenylphenoxy)pyridazin-3-one

C22H14ClN5O2 — CID 58585370

IUPAC5-azido-2-(4-chlorophenyl)-4-(4-phenylphenoxy)pyridazin-3-one
SMILES[N-]=[N+]=Nc1cnn(-c2ccc(Cl)cc2)c(=O)c1Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H14ClN5O2/c23-17-8-10-18(11-9-17)28-22(29)21(20(14-25-28)26-27-24)30-19-12-6-16(7-13-19)15-4-2-1-3-5-15/h1-14H
InChIKeyCKCNJXDKOQMTOZ-UHFFFAOYSA-N
MW415.84 g/mol
LogP6.29
Rot. Bonds5

About 5-azido-2-(4-chlorophenyl)-4-(4-phenylphenoxy)pyridazin-3-one

5-azido-2-(4-chlorophenyl)-4-(4-phenylphenoxy)pyridazin-3-one (PubChem CID 58585370) has the molecular formula C22H14ClN5O2 and a molecular weight of 415.84 g/mol. Its IUPAC name is 5-azido-2-(4-chlorophenyl)-4-(4-phenylphenoxy)pyridazin-3-one.

Molecular Properties

Compound Name5-azido-2-(4-chlorophenyl)-4-(4-phenylphenoxy)pyridazin-3-one
PubChem CID58585370
Molecular FormulaC22H14ClN5O2
Molecular Weight415.84 g/mol
Exact Mass415.08
IUPAC Name5-azido-2-(4-chlorophenyl)-4-(4-phenylphenoxy)pyridazin-3-one
SMILES[N-]=[N+]=Nc1cnn(-c2ccc(Cl)cc2)c(=O)c1Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H14ClN5O2/c23-17-8-10-18(11-9-17)28-22(29)21(20(14-25-28)26-27-24)30-19-12-6-16(7-13-19)15-4-2-1-3-5-15/h1-14H
InChIKeyCKCNJXDKOQMTOZ-UHFFFAOYSA-N
XLogP6.29
TPSA92.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.84
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-azido-2-(4-chlorophenyl)-4-(4-phenylphenoxy)pyridazin-3-one?
The IUPAC name of 5-azido-2-(4-chlorophenyl)-4-(4-phenylphenoxy)pyridazin-3-one (CID 58585370) is 5-azido-2-(4-chlorophenyl)-4-(4-phenylphenoxy)pyridazin-3-one.
What is the SMILES notation for 5-azido-2-(4-chlorophenyl)-4-(4-phenylphenoxy)pyridazin-3-one?
The canonical SMILES for 5-azido-2-(4-chlorophenyl)-4-(4-phenylphenoxy)pyridazin-3-one is [N-]=[N+]=Nc1cnn(-c2ccc(Cl)cc2)c(=O)c1Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 5-azido-2-(4-chlorophenyl)-4-(4-phenylphenoxy)pyridazin-3-one?
The InChIKey is CKCNJXDKOQMTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN5O2/c23-17-8-10-18(11-9-17)28-22(29)21(20(14-25-28)26-27-24)30-19-12-6-16(7-13-19)15-4-2-1-3-5-15/h1-14H.
What are the key properties of 5-azido-2-(4-chlorophenyl)-4-(4-phenylphenoxy)pyridazin-3-one?
5-azido-2-(4-chlorophenyl)-4-(4-phenylphenoxy)pyridazin-3-one has a molecular weight of 415.84 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azido-2-(4-chlorophenyl)-4-(4-phenylphenoxy)pyridazin-3-one is sourced from PubChem (CID 58585370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).