1-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one

C25H25F6N5O3 — CID 158857049

IUPAC1-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one
SMILESCCOc1cc(CC(=O)CCc2cc(C)c(-c3cn(C4CCOC4)nc3C(F)(F)F)nn2)cc(C(F)(F)F)n1
InChIInChI=1S/C25H25F6N5O3/c1-3-39-21-11-15(10-20(32-21)24(26,27)28)9-18(37)5-4-16-8-14(2)22(34-33-16)19-12-36(17-6-7-38-13-17)35-23(19)25(29,30)31/h8,10-12,17H,3-7,9,13H2,1-2H3
InChIKeyJAEMXKHXYOQQRN-UHFFFAOYSA-N
MW557.50 g/mol
LogP5.19
Rot. Bonds9

About 1-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one

1-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one (PubChem CID 158857049) has the molecular formula C25H25F6N5O3 and a molecular weight of 557.50 g/mol. Its IUPAC name is 1-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one.

Molecular Properties

Compound Name1-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one
PubChem CID158857049
Molecular FormulaC25H25F6N5O3
Molecular Weight557.50 g/mol
Exact Mass557.19
IUPAC Name1-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one
SMILESCCOc1cc(CC(=O)CCc2cc(C)c(-c3cn(C4CCOC4)nc3C(F)(F)F)nn2)cc(C(F)(F)F)n1
InChIInChI=1S/C25H25F6N5O3/c1-3-39-21-11-15(10-20(32-21)24(26,27)28)9-18(37)5-4-16-8-14(2)22(34-33-16)19-12-36(17-6-7-38-13-17)35-23(19)25(29,30)31/h8,10-12,17H,3-7,9,13H2,1-2H3
InChIKeyJAEMXKHXYOQQRN-UHFFFAOYSA-N
XLogP5.19
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.50
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one?
The IUPAC name of 1-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one (CID 158857049) is 1-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one.
What is the SMILES notation for 1-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one?
The canonical SMILES for 1-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one is CCOc1cc(CC(=O)CCc2cc(C)c(-c3cn(C4CCOC4)nc3C(F)(F)F)nn2)cc(C(F)(F)F)n1.
What is the InChIKey of 1-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one?
The InChIKey is JAEMXKHXYOQQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6N5O3/c1-3-39-21-11-15(10-20(32-21)24(26,27)28)9-18(37)5-4-16-8-14(2)22(34-33-16)19-12-36(17-6-7-38-13-17)35-23(19)25(29,30)31/h8,10-12,17H,3-7,9,13H2,1-2H3.
What are the key properties of 1-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one?
1-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one has a molecular weight of 557.50 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethoxy-6-(trifluoromethyl)-4-pyridinyl]-4-[5-methyl-6-[1-(oxolan-3-yl)-3-(trifluoromethyl)pyrazol-4-yl]pyridazin-3-yl]butan-2-one is sourced from PubChem (CID 158857049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).