1-(2-chlorophenyl)-3-[(2E)-2-(methylaminomethylidene)pentanoyl]pyridazin-4-one

C17H18ClN3O2 — CID 129077070

IUPAC1-(2-chlorophenyl)-3-[(2E)-2-(methylaminomethylidene)pentanoyl]pyridazin-4-one
SMILESCCC/C(=C\NC)C(=O)c1nn(-c2ccccc2Cl)ccc1=O
InChIInChI=1S/C17H18ClN3O2/c1-3-6-12(11-19-2)17(23)16-15(22)9-10-21(20-16)14-8-5-4-7-13(14)18/h4-5,7-11,19H,3,6H2,1-2H3/b12-11+
InChIKeyOJTCXNURZFHGEN-VAWYXSNFSA-N
MW331.80 g/mol
LogP2.97
Rot. Bonds6

About 1-(2-chlorophenyl)-3-[(2E)-2-(methylaminomethylidene)pentanoyl]pyridazin-4-one

1-(2-chlorophenyl)-3-[(2E)-2-(methylaminomethylidene)pentanoyl]pyridazin-4-one (PubChem CID 129077070) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[(2E)-2-(methylaminomethylidene)pentanoyl]pyridazin-4-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[(2E)-2-(methylaminomethylidene)pentanoyl]pyridazin-4-one
PubChem CID129077070
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name1-(2-chlorophenyl)-3-[(2E)-2-(methylaminomethylidene)pentanoyl]pyridazin-4-one
SMILESCCC/C(=C\NC)C(=O)c1nn(-c2ccccc2Cl)ccc1=O
InChIInChI=1S/C17H18ClN3O2/c1-3-6-12(11-19-2)17(23)16-15(22)9-10-21(20-16)14-8-5-4-7-13(14)18/h4-5,7-11,19H,3,6H2,1-2H3/b12-11+
InChIKeyOJTCXNURZFHGEN-VAWYXSNFSA-N
XLogP2.97
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[(2E)-2-(methylaminomethylidene)pentanoyl]pyridazin-4-one?
The IUPAC name of 1-(2-chlorophenyl)-3-[(2E)-2-(methylaminomethylidene)pentanoyl]pyridazin-4-one (CID 129077070) is 1-(2-chlorophenyl)-3-[(2E)-2-(methylaminomethylidene)pentanoyl]pyridazin-4-one.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[(2E)-2-(methylaminomethylidene)pentanoyl]pyridazin-4-one?
The canonical SMILES for 1-(2-chlorophenyl)-3-[(2E)-2-(methylaminomethylidene)pentanoyl]pyridazin-4-one is CCC/C(=C\NC)C(=O)c1nn(-c2ccccc2Cl)ccc1=O.
What is the InChIKey of 1-(2-chlorophenyl)-3-[(2E)-2-(methylaminomethylidene)pentanoyl]pyridazin-4-one?
The InChIKey is OJTCXNURZFHGEN-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H18ClN3O2/c1-3-6-12(11-19-2)17(23)16-15(22)9-10-21(20-16)14-8-5-4-7-13(14)18/h4-5,7-11,19H,3,6H2,1-2H3/b12-11+.
What are the key properties of 1-(2-chlorophenyl)-3-[(2E)-2-(methylaminomethylidene)pentanoyl]pyridazin-4-one?
1-(2-chlorophenyl)-3-[(2E)-2-(methylaminomethylidene)pentanoyl]pyridazin-4-one has a molecular weight of 331.80 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[(2E)-2-(methylaminomethylidene)pentanoyl]pyridazin-4-one is sourced from PubChem (CID 129077070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).