2-[4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonate

C12H14F2N4O3S — CID 139555172

IUPAC2-[4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonate
SMILESCn1nc(-c2cc[n+](CCS(=O)(=O)[O-])nc2)cc1C(C)(F)F
InChIInChI=1S/C12H14F2N4O3S/c1-12(13,14)11-7-10(16-17(11)2)9-3-4-18(15-8-9)5-6-22(19,20)21/h3-4,7-8H,5-6H2,1-2H3
InChIKeyRWZPRXJFPVKVFR-UHFFFAOYSA-N
MW332.33 g/mol
LogP0.43
Rot. Bonds5

About 2-[4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonate

2-[4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonate (PubChem CID 139555172) has the molecular formula C12H14F2N4O3S and a molecular weight of 332.33 g/mol. Its IUPAC name is 2-[4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonate.

Molecular Properties

Compound Name2-[4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonate
PubChem CID139555172
Molecular FormulaC12H14F2N4O3S
Molecular Weight332.33 g/mol
Exact Mass332.08
IUPAC Name2-[4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonate
SMILESCn1nc(-c2cc[n+](CCS(=O)(=O)[O-])nc2)cc1C(C)(F)F
InChIInChI=1S/C12H14F2N4O3S/c1-12(13,14)11-7-10(16-17(11)2)9-3-4-18(15-8-9)5-6-22(19,20)21/h3-4,7-8H,5-6H2,1-2H3
InChIKeyRWZPRXJFPVKVFR-UHFFFAOYSA-N
XLogP0.43
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonate?
The IUPAC name of 2-[4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonate (CID 139555172) is 2-[4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonate.
What is the SMILES notation for 2-[4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonate?
The canonical SMILES for 2-[4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonate is Cn1nc(-c2cc[n+](CCS(=O)(=O)[O-])nc2)cc1C(C)(F)F.
What is the InChIKey of 2-[4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonate?
The InChIKey is RWZPRXJFPVKVFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4O3S/c1-12(13,14)11-7-10(16-17(11)2)9-3-4-18(15-8-9)5-6-22(19,20)21/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 2-[4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonate?
2-[4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonate has a molecular weight of 332.33 g/mol, XLogP of 0.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(1,1-difluoroethyl)-1-methylpyrazol-3-yl]pyridazin-1-ium-1-yl]ethanesulfonate is sourced from PubChem (CID 139555172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).