2-tert-butyl-4-chloro-5-[[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one

C19H21ClN4O3 — CID 10981988

IUPAC2-tert-butyl-4-chloro-5-[[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one
SMILESCCc1ccc(-c2nnc(COc3cnn(C(C)(C)C)c(=O)c3Cl)o2)cc1
InChIInChI=1S/C19H21ClN4O3/c1-5-12-6-8-13(9-7-12)17-23-22-15(27-17)11-26-14-10-21-24(19(2,3)4)18(25)16(14)20/h6-10H,5,11H2,1-4H3
InChIKeyIONUMQXTMDMPFX-UHFFFAOYSA-N
MW388.86 g/mol
LogP3.84
Rot. Bonds5

About 2-tert-butyl-4-chloro-5-[[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one

2-tert-butyl-4-chloro-5-[[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one (PubChem CID 10981988) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one
PubChem CID10981988
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Name2-tert-butyl-4-chloro-5-[[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one
SMILESCCc1ccc(-c2nnc(COc3cnn(C(C)(C)C)c(=O)c3Cl)o2)cc1
InChIInChI=1S/C19H21ClN4O3/c1-5-12-6-8-13(9-7-12)17-23-22-15(27-17)11-26-14-10-21-24(19(2,3)4)18(25)16(14)20/h6-10H,5,11H2,1-4H3
InChIKeyIONUMQXTMDMPFX-UHFFFAOYSA-N
XLogP3.84
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one (CID 10981988) is 2-tert-butyl-4-chloro-5-[[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one is CCc1ccc(-c2nnc(COc3cnn(C(C)(C)C)c(=O)c3Cl)o2)cc1.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one?
The InChIKey is IONUMQXTMDMPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c1-5-12-6-8-13(9-7-12)17-23-22-15(27-17)11-26-14-10-21-24(19(2,3)4)18(25)16(14)20/h6-10H,5,11H2,1-4H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one has a molecular weight of 388.86 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]methoxy]pyridazin-3-one is sourced from PubChem (CID 10981988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).