4-chloro-5-[(4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one

C14H13ClFN3O — CID 114432420

IUPAC4-chloro-5-[(4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCc2ccc(F)cc2)c(Cl)c1=O
InChIInChI=1S/C14H13ClFN3O/c1-2-7-19-14(20)13(15)12(9-18-19)17-8-10-3-5-11(16)6-4-10/h2-6,9,17H,1,7-8H2
InChIKeyFNCVMCIVOMLZSQ-UHFFFAOYSA-N
MW293.73 g/mol
LogP2.83
Rot. Bonds5

About 4-chloro-5-[(4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one

4-chloro-5-[(4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114432420) has the molecular formula C14H13ClFN3O and a molecular weight of 293.73 g/mol. Its IUPAC name is 4-chloro-5-[(4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
PubChem CID114432420
Molecular FormulaC14H13ClFN3O
Molecular Weight293.73 g/mol
Exact Mass293.07
IUPAC Name4-chloro-5-[(4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCc2ccc(F)cc2)c(Cl)c1=O
InChIInChI=1S/C14H13ClFN3O/c1-2-7-19-14(20)13(15)12(9-18-19)17-8-10-3-5-11(16)6-4-10/h2-6,9,17H,1,7-8H2
InChIKeyFNCVMCIVOMLZSQ-UHFFFAOYSA-N
XLogP2.83
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 52.83
H-Bond Donors ≤ 51
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 4-chloro-5-[(4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one (CID 114432420) is 4-chloro-5-[(4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCc2ccc(F)cc2)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is FNCVMCIVOMLZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O/c1-2-7-19-14(20)13(15)12(9-18-19)17-8-10-3-5-11(16)6-4-10/h2-6,9,17H,1,7-8H2.
What are the key properties of 4-chloro-5-[(4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one?
4-chloro-5-[(4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 293.73 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(4-fluorophenyl)methylamino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114432420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).