2-[(4-methyl-1,2-oxazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-1-one;2,2,2-trifluoroacetic acid

C15H14F6N4O4 — CID 167954342

IUPAC2-[(4-methyl-1,2-oxazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-1-one;2,2,2-trifluoroacetic acid
SMILESCc1conc1Cn1nc(C(F)(F)F)c2c(c1=O)CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H13F3N4O2.C2HF3O2/c1-7-6-22-19-10(7)5-20-12(21)8-2-3-17-4-9(8)11(18-20)13(14,15)16;3-2(4,5)1(6)7/h6,17H,2-5H2,1H3;(H,6,7)
InChIKeyYNPOOGWVTIUYQQ-UHFFFAOYSA-N
MW428.29 g/mol
LogP1.89
Rot. Bonds2

About 2-[(4-methyl-1,2-oxazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-1-one;2,2,2-trifluoroacetic acid

2-[(4-methyl-1,2-oxazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-1-one;2,2,2-trifluoroacetic acid (PubChem CID 167954342) has the molecular formula C15H14F6N4O4 and a molecular weight of 428.29 g/mol. Its IUPAC name is 2-[(4-methyl-1,2-oxazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(4-methyl-1,2-oxazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-1-one;2,2,2-trifluoroacetic acid
PubChem CID167954342
Molecular FormulaC15H14F6N4O4
Molecular Weight428.29 g/mol
Exact Mass428.09
IUPAC Name2-[(4-methyl-1,2-oxazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-1-one;2,2,2-trifluoroacetic acid
SMILESCc1conc1Cn1nc(C(F)(F)F)c2c(c1=O)CCNC2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H13F3N4O2.C2HF3O2/c1-7-6-22-19-10(7)5-20-12(21)8-2-3-17-4-9(8)11(18-20)13(14,15)16;3-2(4,5)1(6)7/h6,17H,2-5H2,1H3;(H,6,7)
InChIKeyYNPOOGWVTIUYQQ-UHFFFAOYSA-N
XLogP1.89
TPSA110.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(4-methyl-1,2-oxazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-1-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

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1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
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1-benzyl-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine
CID 118561357
1-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;hydrochloride
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9-[3-(4-chlorophenoxy)propyl]-8-methyl-1,2,3,4-tetrahydropyrido[3,4-b]indole;2,2,2-trifluoroacetic acid
CID 155511583
N-[amino-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]acetamide
CID 143868404
N-[1-(4-chlorophenyl)ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridin-1-yl]acetamide
CID 66874721
3-tert-butyl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine
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methyl 2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetate
CID 788041
1-benzyl-2-methyl-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 25117108
1-methyl-4,5,6,7-tetrahydropyrazolo[4,5-c]pyridine;bis(2,2,2-trifluoroacetic acid)
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N-(4-methyl-1,2,5-oxadiazol-3-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,2-oxazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(4-methyl-1,2-oxazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-1-one;2,2,2-trifluoroacetic acid (CID 167954342) is 2-[(4-methyl-1,2-oxazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(4-methyl-1,2-oxazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(4-methyl-1,2-oxazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-1-one;2,2,2-trifluoroacetic acid is Cc1conc1Cn1nc(C(F)(F)F)c2c(c1=O)CCNC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(4-methyl-1,2-oxazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is YNPOOGWVTIUYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O2.C2HF3O2/c1-7-6-22-19-10(7)5-20-12(21)8-2-3-17-4-9(8)11(18-20)13(14,15)16;3-2(4,5)1(6)7/h6,17H,2-5H2,1H3;(H,6,7).
What are the key properties of 2-[(4-methyl-1,2-oxazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-1-one;2,2,2-trifluoroacetic acid?
2-[(4-methyl-1,2-oxazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 428.29 g/mol, XLogP of 1.89, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,2-oxazol-3-yl)methyl]-4-(trifluoromethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyridazin-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167954342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).