2,2,2-trifluoroethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate

C19H17F3N4O3 — CID 146860973

IUPAC2,2,2-trifluoroethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(CC(=O)OCC(F)(F)F)c3)n2)cn1
InChIInChI=1S/C19H17F3N4O3/c1-25-11-15(10-23-25)26-6-5-17(27)16(24-26)8-13-3-2-4-14(7-13)9-18(28)29-12-19(20,21)22/h2-7,10-11H,8-9,12H2,1H3
InChIKeySKQJZUQRPYVBQX-UHFFFAOYSA-N
MW406.36 g/mol
LogP2.20
Rot. Bonds6

About 2,2,2-trifluoroethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate

2,2,2-trifluoroethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate (PubChem CID 146860973) has the molecular formula C19H17F3N4O3 and a molecular weight of 406.36 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
PubChem CID146860973
Molecular FormulaC19H17F3N4O3
Molecular Weight406.36 g/mol
Exact Mass406.13
IUPAC Name2,2,2-trifluoroethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(CC(=O)OCC(F)(F)F)c3)n2)cn1
InChIInChI=1S/C19H17F3N4O3/c1-25-11-15(10-23-25)26-6-5-17(27)16(24-26)8-13-3-2-4-14(7-13)9-18(28)29-12-19(20,21)22/h2-7,10-11H,8-9,12H2,1H3
InChIKeySKQJZUQRPYVBQX-UHFFFAOYSA-N
XLogP2.20
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.36
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate (CID 146860973) is 2,2,2-trifluoroethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate is Cn1cc(-n2ccc(=O)c(Cc3cccc(CC(=O)OCC(F)(F)F)c3)n2)cn1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?
The InChIKey is SKQJZUQRPYVBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O3/c1-25-11-15(10-23-25)26-6-5-17(27)16(24-26)8-13-3-2-4-14(7-13)9-18(28)29-12-19(20,21)22/h2-7,10-11H,8-9,12H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate?
2,2,2-trifluoroethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate has a molecular weight of 406.36 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]acetate is sourced from PubChem (CID 146860973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).