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

C14H11BrClN3O2 — CID 126666068

IUPAC7-bromo-5-[(1R)-1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCc1noc2c(Br)nn([C@H](C)c3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C14H11BrClN3O2/c1-7-11-12(21-18-7)13(15)17-19(14(11)20)8(2)9-3-5-10(16)6-4-9/h3-6,8H,1-2H3/t8-/m1/s1
InChIKeyZWCLKDHWEZLFLH-MRVPVSSYSA-N
MW368.62 g/mol
LogP3.72
Rot. Bonds2

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

7-bromo-5-[(1R)-1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one (PubChem CID 126666068) has the molecular formula C14H11BrClN3O2 and a molecular weight of 368.62 g/mol. Its IUPAC name is 7-bromo-5-[(1R)-1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name7-bromo-5-[(1R)-1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
PubChem CID126666068
Molecular FormulaC14H11BrClN3O2
Molecular Weight368.62 g/mol
Exact Mass366.97
IUPAC Name7-bromo-5-[(1R)-1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
SMILESCc1noc2c(Br)nn([C@H](C)c3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C14H11BrClN3O2/c1-7-11-12(21-18-7)13(15)17-19(14(11)20)8(2)9-3-5-10(16)6-4-9/h3-6,8H,1-2H3/t8-/m1/s1
InChIKeyZWCLKDHWEZLFLH-MRVPVSSYSA-N
XLogP3.72
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.62
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-[(1R)-1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 7-bromo-5-[(1R)-1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one (CID 126666068) is 7-bromo-5-[(1R)-1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 7-bromo-5-[(1R)-1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 7-bromo-5-[(1R)-1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one is Cc1noc2c(Br)nn([C@H](C)c3ccc(Cl)cc3)c(=O)c12.
What is the InChIKey of 7-bromo-5-[(1R)-1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
The InChIKey is ZWCLKDHWEZLFLH-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H11BrClN3O2/c1-7-11-12(21-18-7)13(15)17-19(14(11)20)8(2)9-3-5-10(16)6-4-9/h3-6,8H,1-2H3/t8-/m1/s1.
What are the key properties of 7-bromo-5-[(1R)-1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one?
7-bromo-5-[(1R)-1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one has a molecular weight of 368.62 g/mol, XLogP of 3.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-[(1R)-1-(4-chlorophenyl)ethyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 126666068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).