1-(4-methoxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-4-one

C22H20N4O4 — CID 50841022

IUPAC1-(4-methoxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-4-one
SMILESCOc1ccc(-n2ccc(=O)c(-c3nc(-c4ccc(OC(C)C)cc4)no3)n2)cc1
InChIInChI=1S/C22H20N4O4/c1-14(2)29-18-8-4-15(5-9-18)21-23-22(30-25-21)20-19(27)12-13-26(24-20)16-6-10-17(28-3)11-7-16/h4-14H,1-3H3
InChIKeyUZGIZTZKSMNDHR-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.75
Rot. Bonds6

About 1-(4-methoxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-4-one

1-(4-methoxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-4-one (PubChem CID 50841022) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-4-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-4-one
PubChem CID50841022
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name1-(4-methoxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-4-one
SMILESCOc1ccc(-n2ccc(=O)c(-c3nc(-c4ccc(OC(C)C)cc4)no3)n2)cc1
InChIInChI=1S/C22H20N4O4/c1-14(2)29-18-8-4-15(5-9-18)21-23-22(30-25-21)20-19(27)12-13-26(24-20)16-6-10-17(28-3)11-7-16/h4-14H,1-3H3
InChIKeyUZGIZTZKSMNDHR-UHFFFAOYSA-N
XLogP3.75
TPSA92.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-methoxyphenyl)pyridazin-4-one
CID 50840730
3-[3-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-chlorophenyl)pyridazin-4-one
CID 53135329
1-(3-methoxyphenyl)-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-4-one
CID 53135273
1-(3-bromophenyl)-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one
CID 53135346
3-(4-methoxyphenyl)-5-(3-propan-2-yloxyphenyl)-1,2,4-oxadiazole
CID 8779241
4-oxo-1-(4-propan-2-yloxyphenyl)pyridazine-3-carboxylic acid
CID 63952012
(6R)-6-(4-methoxyphenyl)-2-[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 125128219
1-(4-chlorophenyl)-4-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrazine-2,3-dione
CID 53157865
(3aS,6aR)-5-(3,5-dimethoxyphenyl)-3-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3a,6a-dihydropyrrolo[3,4-d]triazole-4,6-dione
CID 30849971
5-[(1S)-1-(4-methoxyphenoxy)ethyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 925226
1-(3-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyridazin-4-one
CID 50840776
3-(4-bromophenyl)-5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]triazol-4-amine
CID 16833201

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-4-one?
The IUPAC name of 1-(4-methoxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-4-one (CID 50841022) is 1-(4-methoxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-4-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-4-one?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-4-one is COc1ccc(-n2ccc(=O)c(-c3nc(-c4ccc(OC(C)C)cc4)no3)n2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-4-one?
The InChIKey is UZGIZTZKSMNDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-14(2)29-18-8-4-15(5-9-18)21-23-22(30-25-21)20-19(27)12-13-26(24-20)16-6-10-17(28-3)11-7-16/h4-14H,1-3H3.
What are the key properties of 1-(4-methoxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-4-one?
1-(4-methoxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-4-one has a molecular weight of 404.43 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]pyridazin-4-one is sourced from PubChem (CID 50841022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).