2-propan-2-yl-4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-one

C21H16F6N2O3 — CID 59302445

IUPAC2-propan-2-yl-4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-one
SMILESCC(C)n1ncc(-c2ccc(OC(F)(F)F)cc2)c(-c2ccc(OC(F)(F)F)cc2)c1=O
InChIInChI=1S/C21H16F6N2O3/c1-12(2)29-19(30)18(14-5-9-16(10-6-14)32-21(25,26)27)17(11-28-29)13-3-7-15(8-4-13)31-20(22,23)24/h3-12H,1-2H3
InChIKeyXTWGCWHUIYEIPX-UHFFFAOYSA-N
MW458.36 g/mol
LogP5.96
Rot. Bonds5

About 2-propan-2-yl-4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-one

2-propan-2-yl-4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-one (PubChem CID 59302445) has the molecular formula C21H16F6N2O3 and a molecular weight of 458.36 g/mol. Its IUPAC name is 2-propan-2-yl-4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name2-propan-2-yl-4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-one
PubChem CID59302445
Molecular FormulaC21H16F6N2O3
Molecular Weight458.36 g/mol
Exact Mass458.11
IUPAC Name2-propan-2-yl-4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-one
SMILESCC(C)n1ncc(-c2ccc(OC(F)(F)F)cc2)c(-c2ccc(OC(F)(F)F)cc2)c1=O
InChIInChI=1S/C21H16F6N2O3/c1-12(2)29-19(30)18(14-5-9-16(10-6-14)32-21(25,26)27)17(11-28-29)13-3-7-15(8-4-13)31-20(22,23)24/h3-12H,1-2H3
InChIKeyXTWGCWHUIYEIPX-UHFFFAOYSA-N
XLogP5.96
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.36
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-one?
The IUPAC name of 2-propan-2-yl-4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-one (CID 59302445) is 2-propan-2-yl-4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-one.
What is the SMILES notation for 2-propan-2-yl-4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-one?
The canonical SMILES for 2-propan-2-yl-4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-one is CC(C)n1ncc(-c2ccc(OC(F)(F)F)cc2)c(-c2ccc(OC(F)(F)F)cc2)c1=O.
What is the InChIKey of 2-propan-2-yl-4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-one?
The InChIKey is XTWGCWHUIYEIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N2O3/c1-12(2)29-19(30)18(14-5-9-16(10-6-14)32-21(25,26)27)17(11-28-29)13-3-7-15(8-4-13)31-20(22,23)24/h3-12H,1-2H3.
What are the key properties of 2-propan-2-yl-4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-one?
2-propan-2-yl-4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-one has a molecular weight of 458.36 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4,5-bis[4-(trifluoromethoxy)phenyl]pyridazin-3-one is sourced from PubChem (CID 59302445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).