ethane;4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one

C21H23F3N2O2 — CID 143126998

IUPACethane;4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one
SMILESCC.Cc1c(C#Cc2ccc(C(F)(F)F)cc2)cnn(C2CCCCO2)c1=O
InChIInChI=1S/C19H17F3N2O2.C2H6/c1-13-15(8-5-14-6-9-16(10-7-14)19(20,21)22)12-23-24(18(13)25)17-4-2-3-11-26-17;1-2/h6-7,9-10,12,17H,2-4,11H2,1H3;1-2H3
InChIKeyNXVJLYSSUDDYRN-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.70
Rot. Bonds1

About ethane;4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one

ethane;4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one (PubChem CID 143126998) has the molecular formula C21H23F3N2O2 and a molecular weight of 392.42 g/mol. Its IUPAC name is ethane;4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one.

Molecular Properties

Compound Nameethane;4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one
PubChem CID143126998
Molecular FormulaC21H23F3N2O2
Molecular Weight392.42 g/mol
Exact Mass392.17
IUPAC Nameethane;4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one
SMILESCC.Cc1c(C#Cc2ccc(C(F)(F)F)cc2)cnn(C2CCCCO2)c1=O
InChIInChI=1S/C19H17F3N2O2.C2H6/c1-13-15(8-5-14-6-9-16(10-7-14)19(20,21)22)12-23-24(18(13)25)17-4-2-3-11-26-17;1-2/h6-7,9-10,12,17H,2-4,11H2,1H3;1-2H3
InChIKeyNXVJLYSSUDDYRN-UHFFFAOYSA-N
XLogP4.70
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-5-methyl-2-(oxan-2-yl)pyridazin-3-one;ethane
CID 143487583
4-bromo-5-methyl-1-(oxan-2-yl)-6-(trifluoromethyl)indazole
CID 178018729
4-bromo-7-fluoro-6-methyl-1-(oxan-2-yl)-5-(trifluoromethyl)indazole
CID 172594891
4,5-dichloro-2-[(2R)-oxan-2-yl]pyridazin-3-one
CID 97110887
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970
3-[1-(oxan-2-yl)indazol-5-yl]prop-2-ynal
CID 86663366
4-chloro-5-hydroxy-2-(oxan-2-yl)pyridazin-3-one
CID 54704159
4-chloro-5-methoxy-2-(oxan-2-yl)pyridazin-3-one
CID 10610335
4-chloro-2-(oxan-2-yl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]pyridazin-3-one
CID 138472297
1-(oxan-2-yl)indazole-5-carbonitrile
CID 58125480
1-(oxan-2-yl)-5-pent-1-ynylindazole
CID 66793301
7-bromo-1-(oxan-2-yl)pyrazolo[4,3-b]pyridine
CID 121228983

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one?
The IUPAC name of ethane;4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one (CID 143126998) is ethane;4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one.
What is the SMILES notation for ethane;4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one?
The canonical SMILES for ethane;4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one is CC.Cc1c(C#Cc2ccc(C(F)(F)F)cc2)cnn(C2CCCCO2)c1=O.
What is the InChIKey of ethane;4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one?
The InChIKey is NXVJLYSSUDDYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2.C2H6/c1-13-15(8-5-14-6-9-16(10-7-14)19(20,21)22)12-23-24(18(13)25)17-4-2-3-11-26-17;1-2/h6-7,9-10,12,17H,2-4,11H2,1H3;1-2H3.
What are the key properties of ethane;4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one?
ethane;4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one has a molecular weight of 392.42 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-2-(oxan-2-yl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridazin-3-one is sourced from PubChem (CID 143126998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).