1-(4-chlorophenyl)-N,6-dimethyl-4-oxo-N-[(4-prop-2-enoxyphenyl)methyl]pyridazine-3-carboxamide

C23H22ClN3O3 — CID 24503369

IUPAC1-(4-chlorophenyl)-N,6-dimethyl-4-oxo-N-[(4-prop-2-enoxyphenyl)methyl]pyridazine-3-carboxamide
SMILESC=CCOc1ccc(CN(C)C(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)cc1
InChIInChI=1S/C23H22ClN3O3/c1-4-13-30-20-11-5-17(6-12-20)15-26(3)23(29)22-21(28)14-16(2)27(25-22)19-9-7-18(24)8-10-19/h4-12,14H,1,13,15H2,2-3H3
InChIKeyOTYUOMQJVDFCOM-UHFFFAOYSA-N
MW423.90 g/mol
LogP4.03
Rot. Bonds7

About 1-(4-chlorophenyl)-N,6-dimethyl-4-oxo-N-[(4-prop-2-enoxyphenyl)methyl]pyridazine-3-carboxamide

1-(4-chlorophenyl)-N,6-dimethyl-4-oxo-N-[(4-prop-2-enoxyphenyl)methyl]pyridazine-3-carboxamide (PubChem CID 24503369) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N,6-dimethyl-4-oxo-N-[(4-prop-2-enoxyphenyl)methyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N,6-dimethyl-4-oxo-N-[(4-prop-2-enoxyphenyl)methyl]pyridazine-3-carboxamide
PubChem CID24503369
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name1-(4-chlorophenyl)-N,6-dimethyl-4-oxo-N-[(4-prop-2-enoxyphenyl)methyl]pyridazine-3-carboxamide
SMILESC=CCOc1ccc(CN(C)C(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)cc1
InChIInChI=1S/C23H22ClN3O3/c1-4-13-30-20-11-5-17(6-12-20)15-26(3)23(29)22-21(28)14-16(2)27(25-22)19-9-7-18(24)8-10-19/h4-12,14H,1,13,15H2,2-3H3
InChIKeyOTYUOMQJVDFCOM-UHFFFAOYSA-N
XLogP4.03
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(4-chlorophenyl)-N,6-dimethyl-4-oxo-N-[(4-prop-2-enoxyphenyl)methyl]pyridazine-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N,6-dimethyl-4-oxo-N-[(4-prop-2-enoxyphenyl)methyl]pyridazine-3-carboxamide (CID 24503369) is 1-(4-chlorophenyl)-N,6-dimethyl-4-oxo-N-[(4-prop-2-enoxyphenyl)methyl]pyridazine-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N,6-dimethyl-4-oxo-N-[(4-prop-2-enoxyphenyl)methyl]pyridazine-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N,6-dimethyl-4-oxo-N-[(4-prop-2-enoxyphenyl)methyl]pyridazine-3-carboxamide is C=CCOc1ccc(CN(C)C(=O)c2nn(-c3ccc(Cl)cc3)c(C)cc2=O)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N,6-dimethyl-4-oxo-N-[(4-prop-2-enoxyphenyl)methyl]pyridazine-3-carboxamide?
The InChIKey is OTYUOMQJVDFCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-4-13-30-20-11-5-17(6-12-20)15-26(3)23(29)22-21(28)14-16(2)27(25-22)19-9-7-18(24)8-10-19/h4-12,14H,1,13,15H2,2-3H3.
What are the key properties of 1-(4-chlorophenyl)-N,6-dimethyl-4-oxo-N-[(4-prop-2-enoxyphenyl)methyl]pyridazine-3-carboxamide?
1-(4-chlorophenyl)-N,6-dimethyl-4-oxo-N-[(4-prop-2-enoxyphenyl)methyl]pyridazine-3-carboxamide has a molecular weight of 423.90 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N,6-dimethyl-4-oxo-N-[(4-prop-2-enoxyphenyl)methyl]pyridazine-3-carboxamide is sourced from PubChem (CID 24503369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).