5-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one

C17H15ClFN3O — CID 89250286

IUPAC5-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one
SMILESC=C(/C(F)=C\C=C/N)c1c(-c2ccc(Cl)cc2)c(C)n[nH]c1=O
InChIInChI=1S/C17H15ClFN3O/c1-10(14(19)4-3-9-20)15-16(11(2)21-22-17(15)23)12-5-7-13(18)8-6-12/h3-9H,1,20H2,2H3,(H,22,23)/b9-3-,14-4+
InChIKeyCVJVXMNXJRMEOG-RGTKSUIESA-N
MW331.78 g/mol
LogP3.74
Rot. Bonds4

About 5-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one

5-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one (PubChem CID 89250286) has the molecular formula C17H15ClFN3O and a molecular weight of 331.78 g/mol. Its IUPAC name is 5-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one
PubChem CID89250286
Molecular FormulaC17H15ClFN3O
Molecular Weight331.78 g/mol
Exact Mass331.09
IUPAC Name5-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one
SMILESC=C(/C(F)=C\C=C/N)c1c(-c2ccc(Cl)cc2)c(C)n[nH]c1=O
InChIInChI=1S/C17H15ClFN3O/c1-10(14(19)4-3-9-20)15-16(11(2)21-22-17(15)23)12-5-7-13(18)8-6-12/h3-9H,1,20H2,2H3,(H,22,23)/b9-3-,14-4+
InChIKeyCVJVXMNXJRMEOG-RGTKSUIESA-N
XLogP3.74
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one?
The IUPAC name of 5-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one (CID 89250286) is 5-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one.
What is the SMILES notation for 5-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one?
The canonical SMILES for 5-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one is C=C(/C(F)=C\C=C/N)c1c(-c2ccc(Cl)cc2)c(C)n[nH]c1=O.
What is the InChIKey of 5-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one?
The InChIKey is CVJVXMNXJRMEOG-RGTKSUIESA-N. The full InChI is InChI=1S/C17H15ClFN3O/c1-10(14(19)4-3-9-20)15-16(11(2)21-22-17(15)23)12-5-7-13(18)8-6-12/h3-9H,1,20H2,2H3,(H,22,23)/b9-3-,14-4+.
What are the key properties of 5-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one?
5-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one has a molecular weight of 331.78 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,5Z)-6-amino-3-fluorohexa-1,3,5-trien-2-yl]-4-(4-chlorophenyl)-3-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 89250286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).