1-(3,4-difluorophenyl)-6-ethoxy-3-(4-methylpiperidine-1-carbonyl)pyridazin-4-one

C19H21F2N3O3 — CID 53157768

IUPAC1-(3,4-difluorophenyl)-6-ethoxy-3-(4-methylpiperidine-1-carbonyl)pyridazin-4-one
SMILESCCOc1cc(=O)c(C(=O)N2CCC(C)CC2)nn1-c1ccc(F)c(F)c1
InChIInChI=1S/C19H21F2N3O3/c1-3-27-17-11-16(25)18(19(26)23-8-6-12(2)7-9-23)22-24(17)13-4-5-14(20)15(21)10-13/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyCQDXEBGMROIAFY-UHFFFAOYSA-N
MW377.39 g/mol
LogP2.78
Rot. Bonds4

About 1-(3,4-difluorophenyl)-6-ethoxy-3-(4-methylpiperidine-1-carbonyl)pyridazin-4-one

1-(3,4-difluorophenyl)-6-ethoxy-3-(4-methylpiperidine-1-carbonyl)pyridazin-4-one (PubChem CID 53157768) has the molecular formula C19H21F2N3O3 and a molecular weight of 377.39 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-6-ethoxy-3-(4-methylpiperidine-1-carbonyl)pyridazin-4-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-6-ethoxy-3-(4-methylpiperidine-1-carbonyl)pyridazin-4-one
PubChem CID53157768
Molecular FormulaC19H21F2N3O3
Molecular Weight377.39 g/mol
Exact Mass377.16
IUPAC Name1-(3,4-difluorophenyl)-6-ethoxy-3-(4-methylpiperidine-1-carbonyl)pyridazin-4-one
SMILESCCOc1cc(=O)c(C(=O)N2CCC(C)CC2)nn1-c1ccc(F)c(F)c1
InChIInChI=1S/C19H21F2N3O3/c1-3-27-17-11-16(25)18(19(26)23-8-6-12(2)7-9-23)22-24(17)13-4-5-14(20)15(21)10-13/h4-5,10-12H,3,6-9H2,1-2H3
InChIKeyCQDXEBGMROIAFY-UHFFFAOYSA-N
XLogP2.78
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-6-ethoxy-3-(4-methylpiperidine-1-carbonyl)pyridazin-4-one?
The IUPAC name of 1-(3,4-difluorophenyl)-6-ethoxy-3-(4-methylpiperidine-1-carbonyl)pyridazin-4-one (CID 53157768) is 1-(3,4-difluorophenyl)-6-ethoxy-3-(4-methylpiperidine-1-carbonyl)pyridazin-4-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-6-ethoxy-3-(4-methylpiperidine-1-carbonyl)pyridazin-4-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-6-ethoxy-3-(4-methylpiperidine-1-carbonyl)pyridazin-4-one is CCOc1cc(=O)c(C(=O)N2CCC(C)CC2)nn1-c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-6-ethoxy-3-(4-methylpiperidine-1-carbonyl)pyridazin-4-one?
The InChIKey is CQDXEBGMROIAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O3/c1-3-27-17-11-16(25)18(19(26)23-8-6-12(2)7-9-23)22-24(17)13-4-5-14(20)15(21)10-13/h4-5,10-12H,3,6-9H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-6-ethoxy-3-(4-methylpiperidine-1-carbonyl)pyridazin-4-one?
1-(3,4-difluorophenyl)-6-ethoxy-3-(4-methylpiperidine-1-carbonyl)pyridazin-4-one has a molecular weight of 377.39 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-6-ethoxy-3-(4-methylpiperidine-1-carbonyl)pyridazin-4-one is sourced from PubChem (CID 53157768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).