3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrazol-3-yl]-1-(2-methyl-4-pyridinyl)pyridazin-4-one

C23H19N5O3 — CID 68668863

IUPAC3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrazol-3-yl]-1-(2-methyl-4-pyridinyl)pyridazin-4-one
SMILESCc1cc(-n2ccc(=O)c(-c3ccnn3C3=COC=C(C4=CC=CCC4)O3)n2)ccn1
InChIInChI=1S/C23H19N5O3/c1-16-13-18(7-10-24-16)27-12-9-20(29)23(26-27)19-8-11-25-28(19)22-15-30-14-21(31-22)17-5-3-2-4-6-17/h2-3,5,7-15H,4,6H2,1H3
InChIKeyXDVGYNODVYVIOH-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.72
Rot. Bonds4

About 3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrazol-3-yl]-1-(2-methyl-4-pyridinyl)pyridazin-4-one

3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrazol-3-yl]-1-(2-methyl-4-pyridinyl)pyridazin-4-one (PubChem CID 68668863) has the molecular formula C23H19N5O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is 3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrazol-3-yl]-1-(2-methyl-4-pyridinyl)pyridazin-4-one.

Molecular Properties

Compound Name3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrazol-3-yl]-1-(2-methyl-4-pyridinyl)pyridazin-4-one
PubChem CID68668863
Molecular FormulaC23H19N5O3
Molecular Weight413.44 g/mol
Exact Mass413.15
IUPAC Name3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrazol-3-yl]-1-(2-methyl-4-pyridinyl)pyridazin-4-one
SMILESCc1cc(-n2ccc(=O)c(-c3ccnn3C3=COC=C(C4=CC=CCC4)O3)n2)ccn1
InChIInChI=1S/C23H19N5O3/c1-16-13-18(7-10-24-16)27-12-9-20(29)23(26-27)19-8-11-25-28(19)22-15-30-14-21(31-22)17-5-3-2-4-6-17/h2-3,5,7-15H,4,6H2,1H3
InChIKeyXDVGYNODVYVIOH-UHFFFAOYSA-N
XLogP3.72
TPSA84.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrazol-3-yl]-1-(2-methyl-4-pyridinyl)pyridazin-4-one?
The IUPAC name of 3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrazol-3-yl]-1-(2-methyl-4-pyridinyl)pyridazin-4-one (CID 68668863) is 3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrazol-3-yl]-1-(2-methyl-4-pyridinyl)pyridazin-4-one.
What is the SMILES notation for 3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrazol-3-yl]-1-(2-methyl-4-pyridinyl)pyridazin-4-one?
The canonical SMILES for 3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrazol-3-yl]-1-(2-methyl-4-pyridinyl)pyridazin-4-one is Cc1cc(-n2ccc(=O)c(-c3ccnn3C3=COC=C(C4=CC=CCC4)O3)n2)ccn1.
What is the InChIKey of 3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrazol-3-yl]-1-(2-methyl-4-pyridinyl)pyridazin-4-one?
The InChIKey is XDVGYNODVYVIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3/c1-16-13-18(7-10-24-16)27-12-9-20(29)23(26-27)19-8-11-25-28(19)22-15-30-14-21(31-22)17-5-3-2-4-6-17/h2-3,5,7-15H,4,6H2,1H3.
What are the key properties of 3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrazol-3-yl]-1-(2-methyl-4-pyridinyl)pyridazin-4-one?
3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrazol-3-yl]-1-(2-methyl-4-pyridinyl)pyridazin-4-one has a molecular weight of 413.44 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)pyrazol-3-yl]-1-(2-methyl-4-pyridinyl)pyridazin-4-one is sourced from PubChem (CID 68668863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).