1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]-N-methylcyclopropane-1-carbonitrilium

C25H22F5N4O3S+ — CID 170051470

IUPAC1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]-N-methylcyclopropane-1-carbonitrilium
SMILESCCS(=O)(=O)c1cc(-c2ccc(C3(C#[N+]C)CC3)cc2)cnc1-c1ccc(OCC(F)(F)C(F)(F)F)nn1
InChIInChI=1S/C25H22F5N4O3S/c1-3-38(35,36)20-12-17(16-4-6-18(7-5-16)23(10-11-23)14-31-2)13-32-22(20)19-8-9-21(34-33-19)37-15-24(26,27)25(28,29)30/h4-9,12-13H,3,10-11,15H2,1-2H3/q+1
InChIKeyIQHLHEDPRLHYGJ-UHFFFAOYSA-N
MW553.53 g/mol
LogP5.57
Rot. Bonds8

About 1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]-N-methylcyclopropane-1-carbonitrilium

1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]-N-methylcyclopropane-1-carbonitrilium (PubChem CID 170051470) has the molecular formula C25H22F5N4O3S+ and a molecular weight of 553.53 g/mol. Its IUPAC name is 1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]-N-methylcyclopropane-1-carbonitrilium.

Molecular Properties

Compound Name1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]-N-methylcyclopropane-1-carbonitrilium
PubChem CID170051470
Molecular FormulaC25H22F5N4O3S+
Molecular Weight553.53 g/mol
Exact Mass553.13
IUPAC Name1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]-N-methylcyclopropane-1-carbonitrilium
SMILESCCS(=O)(=O)c1cc(-c2ccc(C3(C#[N+]C)CC3)cc2)cnc1-c1ccc(OCC(F)(F)C(F)(F)F)nn1
InChIInChI=1S/C25H22F5N4O3S/c1-3-38(35,36)20-12-17(16-4-6-18(7-5-16)23(10-11-23)14-31-2)13-32-22(20)19-8-9-21(34-33-19)37-15-24(26,27)25(28,29)30/h4-9,12-13H,3,10-11,15H2,1-2H3/q+1
InChIKeyIQHLHEDPRLHYGJ-UHFFFAOYSA-N
XLogP5.57
TPSA86.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.53
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]-N-methylcyclopropane-1-carbonitrilium?
The IUPAC name of 1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]-N-methylcyclopropane-1-carbonitrilium (CID 170051470) is 1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]-N-methylcyclopropane-1-carbonitrilium.
What is the SMILES notation for 1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]-N-methylcyclopropane-1-carbonitrilium?
The canonical SMILES for 1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]-N-methylcyclopropane-1-carbonitrilium is CCS(=O)(=O)c1cc(-c2ccc(C3(C#[N+]C)CC3)cc2)cnc1-c1ccc(OCC(F)(F)C(F)(F)F)nn1.
What is the InChIKey of 1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]-N-methylcyclopropane-1-carbonitrilium?
The InChIKey is IQHLHEDPRLHYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F5N4O3S/c1-3-38(35,36)20-12-17(16-4-6-18(7-5-16)23(10-11-23)14-31-2)13-32-22(20)19-8-9-21(34-33-19)37-15-24(26,27)25(28,29)30/h4-9,12-13H,3,10-11,15H2,1-2H3/q+1.
What are the key properties of 1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]-N-methylcyclopropane-1-carbonitrilium?
1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]-N-methylcyclopropane-1-carbonitrilium has a molecular weight of 553.53 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-ethylsulfonyl-6-[6-(2,2,3,3,3-pentafluoropropoxy)pyridazin-3-yl]-3-pyridinyl]phenyl]-N-methylcyclopropane-1-carbonitrilium is sourced from PubChem (CID 170051470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).