5-[1-(4-chlorophenyl)ethyl]-7-(2-hydroxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one

C20H16ClN3O3 — CID 137103843

IUPAC5-[1-(4-chlorophenyl)ethyl]-7-(2-hydroxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCc1noc2c(-c3ccccc3O)nn(C(C)c3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C20H16ClN3O3/c1-11-17-19(27-23-11)18(15-5-3-4-6-16(15)25)22-24(20(17)26)12(2)13-7-9-14(21)10-8-13/h3-10,12,25H,1-2H3
InChIKeyPXKFKTJZZSGUOB-UHFFFAOYSA-N
MW381.82 g/mol
LogP4.33
Rot. Bonds3

About 5-[1-(4-chlorophenyl)ethyl]-7-(2-hydroxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one

5-[1-(4-chlorophenyl)ethyl]-7-(2-hydroxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one (PubChem CID 137103843) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)ethyl]-7-(2-hydroxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[1-(4-chlorophenyl)ethyl]-7-(2-hydroxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
PubChem CID137103843
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name5-[1-(4-chlorophenyl)ethyl]-7-(2-hydroxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCc1noc2c(-c3ccccc3O)nn(C(C)c3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C20H16ClN3O3/c1-11-17-19(27-23-11)18(15-5-3-4-6-16(15)25)22-24(20(17)26)12(2)13-7-9-14(21)10-8-13/h3-10,12,25H,1-2H3
InChIKeyPXKFKTJZZSGUOB-UHFFFAOYSA-N
XLogP4.33
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chlorophenyl)ethyl]-7-(2-hydroxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-[1-(4-chlorophenyl)ethyl]-7-(2-hydroxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one (CID 137103843) is 5-[1-(4-chlorophenyl)ethyl]-7-(2-hydroxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-[1-(4-chlorophenyl)ethyl]-7-(2-hydroxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-[1-(4-chlorophenyl)ethyl]-7-(2-hydroxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one is Cc1noc2c(-c3ccccc3O)nn(C(C)c3ccc(Cl)cc3)c(=O)c12.
What is the InChIKey of 5-[1-(4-chlorophenyl)ethyl]-7-(2-hydroxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The InChIKey is PXKFKTJZZSGUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-11-17-19(27-23-11)18(15-5-3-4-6-16(15)25)22-24(20(17)26)12(2)13-7-9-14(21)10-8-13/h3-10,12,25H,1-2H3.
What are the key properties of 5-[1-(4-chlorophenyl)ethyl]-7-(2-hydroxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
5-[1-(4-chlorophenyl)ethyl]-7-(2-hydroxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one has a molecular weight of 381.82 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chlorophenyl)ethyl]-7-(2-hydroxyphenyl)-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 137103843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).