5-methoxy-3-[1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)pyrazol-5-yl]oxypyridazine

C17H11F13N4O2 — CID 54431524

IUPAC5-methoxy-3-[1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)pyrazol-5-yl]oxypyridazine
SMILESC=C(c1cc(Oc2cc(OC)cnn2)n(C)n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H11F13N4O2/c1-7(9-5-11(34(2)33-9)36-10-4-8(35-3)6-31-32-10)12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h4-6H,1H2,2-3H3
InChIKeyWHUUDIFANSIZLW-UHFFFAOYSA-N
MW550.28 g/mol
LogP5.76
Rot. Bonds9

About 5-methoxy-3-[1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)pyrazol-5-yl]oxypyridazine

5-methoxy-3-[1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)pyrazol-5-yl]oxypyridazine (PubChem CID 54431524) has the molecular formula C17H11F13N4O2 and a molecular weight of 550.28 g/mol. Its IUPAC name is 5-methoxy-3-[1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)pyrazol-5-yl]oxypyridazine.

Molecular Properties

Compound Name5-methoxy-3-[1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)pyrazol-5-yl]oxypyridazine
PubChem CID54431524
Molecular FormulaC17H11F13N4O2
Molecular Weight550.28 g/mol
Exact Mass550.07
IUPAC Name5-methoxy-3-[1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)pyrazol-5-yl]oxypyridazine
SMILESC=C(c1cc(Oc2cc(OC)cnn2)n(C)n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H11F13N4O2/c1-7(9-5-11(34(2)33-9)36-10-4-8(35-3)6-31-32-10)12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h4-6H,1H2,2-3H3
InChIKeyWHUUDIFANSIZLW-UHFFFAOYSA-N
XLogP5.76
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.28
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 19436777
CID 19436777
CID 19436778
CID 19436778
CID 19436780
CID 19436780
CID 19436789
CID 19436789
CID 19436793
CID 19436793
CID 19436795
CID 19436795
CID 19436806
CID 19436806
CID 19436809
CID 19436809
CID 19436813
CID 19436813
CID 53855257
CID 53855257
CID 57087206
CID 57087206
CID 90427497
CID 90427497

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-[1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)pyrazol-5-yl]oxypyridazine?
The IUPAC name of 5-methoxy-3-[1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)pyrazol-5-yl]oxypyridazine (CID 54431524) is 5-methoxy-3-[1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)pyrazol-5-yl]oxypyridazine.
What is the SMILES notation for 5-methoxy-3-[1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)pyrazol-5-yl]oxypyridazine?
The canonical SMILES for 5-methoxy-3-[1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)pyrazol-5-yl]oxypyridazine is C=C(c1cc(Oc2cc(OC)cnn2)n(C)n1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 5-methoxy-3-[1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)pyrazol-5-yl]oxypyridazine?
The InChIKey is WHUUDIFANSIZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F13N4O2/c1-7(9-5-11(34(2)33-9)36-10-4-8(35-3)6-31-32-10)12(18,19)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)30/h4-6H,1H2,2-3H3.
What are the key properties of 5-methoxy-3-[1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)pyrazol-5-yl]oxypyridazine?
5-methoxy-3-[1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)pyrazol-5-yl]oxypyridazine has a molecular weight of 550.28 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[1-methyl-3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooct-1-en-2-yl)pyrazol-5-yl]oxypyridazine is sourced from PubChem (CID 54431524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).