4-chloro-5-[2-(2-methylphenyl)morpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

C22H19ClF3N3O2 — CID 133354112

IUPAC4-chloro-5-[2-(2-methylphenyl)morpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCc1ccccc1C1CN(c2cnn(-c3cccc(C(F)(F)F)c3)c(=O)c2Cl)CCO1
InChIInChI=1S/C22H19ClF3N3O2/c1-14-5-2-3-8-17(14)19-13-28(9-10-31-19)18-12-27-29(21(30)20(18)23)16-7-4-6-15(11-16)22(24,25)26/h2-8,11-12,19H,9-10,13H2,1H3
InChIKeyXDNIXHYTVSUIIB-UHFFFAOYSA-N
MW449.86 g/mol
LogP4.79
Rot. Bonds3

About 4-chloro-5-[2-(2-methylphenyl)morpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one

4-chloro-5-[2-(2-methylphenyl)morpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one (PubChem CID 133354112) has the molecular formula C22H19ClF3N3O2 and a molecular weight of 449.86 g/mol. Its IUPAC name is 4-chloro-5-[2-(2-methylphenyl)morpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[2-(2-methylphenyl)morpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
PubChem CID133354112
Molecular FormulaC22H19ClF3N3O2
Molecular Weight449.86 g/mol
Exact Mass449.11
IUPAC Name4-chloro-5-[2-(2-methylphenyl)morpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
SMILESCc1ccccc1C1CN(c2cnn(-c3cccc(C(F)(F)F)c3)c(=O)c2Cl)CCO1
InChIInChI=1S/C22H19ClF3N3O2/c1-14-5-2-3-8-17(14)19-13-28(9-10-31-19)18-12-27-29(21(30)20(18)23)16-7-4-6-15(11-16)22(24,25)26/h2-8,11-12,19H,9-10,13H2,1H3
InChIKeyXDNIXHYTVSUIIB-UHFFFAOYSA-N
XLogP4.79
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.86
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[2-(2-methylphenyl)morpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The IUPAC name of 4-chloro-5-[2-(2-methylphenyl)morpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one (CID 133354112) is 4-chloro-5-[2-(2-methylphenyl)morpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[2-(2-methylphenyl)morpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The canonical SMILES for 4-chloro-5-[2-(2-methylphenyl)morpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one is Cc1ccccc1C1CN(c2cnn(-c3cccc(C(F)(F)F)c3)c(=O)c2Cl)CCO1.
What is the InChIKey of 4-chloro-5-[2-(2-methylphenyl)morpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
The InChIKey is XDNIXHYTVSUIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O2/c1-14-5-2-3-8-17(14)19-13-28(9-10-31-19)18-12-27-29(21(30)20(18)23)16-7-4-6-15(11-16)22(24,25)26/h2-8,11-12,19H,9-10,13H2,1H3.
What are the key properties of 4-chloro-5-[2-(2-methylphenyl)morpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one?
4-chloro-5-[2-(2-methylphenyl)morpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one has a molecular weight of 449.86 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[2-(2-methylphenyl)morpholin-4-yl]-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one is sourced from PubChem (CID 133354112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).