N-ethyl-1-[2-(trifluoromethylsulfonylamino)ethyl]pyridazin-1-ium-4-carboxamide

C10H14F3N4O3S+ — CID 146616537

IUPACN-ethyl-1-[2-(trifluoromethylsulfonylamino)ethyl]pyridazin-1-ium-4-carboxamide
SMILESCCNC(=O)c1cc[n+](CCNS(=O)(=O)C(F)(F)F)nc1
InChIInChI=1S/C10H13F3N4O3S/c1-2-14-9(18)8-3-5-17(15-7-8)6-4-16-21(19,20)10(11,12)13/h3,5,7,16H,2,4,6H2,1H3/p+1
InChIKeyWSQYQYWUGUCGEM-UHFFFAOYSA-O
MW327.31 g/mol
LogP-0.44
Rot. Bonds6

About N-ethyl-1-[2-(trifluoromethylsulfonylamino)ethyl]pyridazin-1-ium-4-carboxamide

N-ethyl-1-[2-(trifluoromethylsulfonylamino)ethyl]pyridazin-1-ium-4-carboxamide (PubChem CID 146616537) has the molecular formula C10H14F3N4O3S+ and a molecular weight of 327.31 g/mol. Its IUPAC name is N-ethyl-1-[2-(trifluoromethylsulfonylamino)ethyl]pyridazin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-[2-(trifluoromethylsulfonylamino)ethyl]pyridazin-1-ium-4-carboxamide
PubChem CID146616537
Molecular FormulaC10H14F3N4O3S+
Molecular Weight327.31 g/mol
Exact Mass327.07
IUPAC NameN-ethyl-1-[2-(trifluoromethylsulfonylamino)ethyl]pyridazin-1-ium-4-carboxamide
SMILESCCNC(=O)c1cc[n+](CCNS(=O)(=O)C(F)(F)F)nc1
InChIInChI=1S/C10H13F3N4O3S/c1-2-14-9(18)8-3-5-17(15-7-8)6-4-16-21(19,20)10(11,12)13/h3,5,7,16H,2,4,6H2,1H3/p+1
InChIKeyWSQYQYWUGUCGEM-UHFFFAOYSA-O
XLogP-0.44
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 163979623
2-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]ethylphosphonic acid;2,2,2-trifluoroacetate
CID 163568837
N-[2-[4-(prop-2-ynylcarbamoyl)pyridazin-1-ium-1-yl]ethyl]sulfamate
CID 146615841
3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2,2-dimethylpropanoic acid
CID 147982171
2-amino-3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid
CID 146572031
(2S)-3-[4-(ethylcarbamoyl)pyridazin-1-ium-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 163729329
3-[4-(3-oxobutylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid
CID 146616223
2-[4-(prop-2-enylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 146616525
2-[4-(cyclopropylcarbamoyl)pyridazin-1-ium-1-yl]ethanesulfonate
CID 146615990
3-[4-(2-pyrimidin-2-ylethylcarbamoyl)pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetate
CID 163691130
3-[4-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoyl]pyridazin-1-ium-1-yl]propanoic acid;2,2,2-trifluoroacetic acid
CID 163763229
3-[4-(acetamidocarbamoyl)pyridazin-1-ium-1-yl]propanoic acid
CID 146615835

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[2-(trifluoromethylsulfonylamino)ethyl]pyridazin-1-ium-4-carboxamide?
The IUPAC name of N-ethyl-1-[2-(trifluoromethylsulfonylamino)ethyl]pyridazin-1-ium-4-carboxamide (CID 146616537) is N-ethyl-1-[2-(trifluoromethylsulfonylamino)ethyl]pyridazin-1-ium-4-carboxamide.
What is the SMILES notation for N-ethyl-1-[2-(trifluoromethylsulfonylamino)ethyl]pyridazin-1-ium-4-carboxamide?
The canonical SMILES for N-ethyl-1-[2-(trifluoromethylsulfonylamino)ethyl]pyridazin-1-ium-4-carboxamide is CCNC(=O)c1cc[n+](CCNS(=O)(=O)C(F)(F)F)nc1.
What is the InChIKey of N-ethyl-1-[2-(trifluoromethylsulfonylamino)ethyl]pyridazin-1-ium-4-carboxamide?
The InChIKey is WSQYQYWUGUCGEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H13F3N4O3S/c1-2-14-9(18)8-3-5-17(15-7-8)6-4-16-21(19,20)10(11,12)13/h3,5,7,16H,2,4,6H2,1H3/p+1.
What are the key properties of N-ethyl-1-[2-(trifluoromethylsulfonylamino)ethyl]pyridazin-1-ium-4-carboxamide?
N-ethyl-1-[2-(trifluoromethylsulfonylamino)ethyl]pyridazin-1-ium-4-carboxamide has a molecular weight of 327.31 g/mol, XLogP of -0.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[2-(trifluoromethylsulfonylamino)ethyl]pyridazin-1-ium-4-carboxamide is sourced from PubChem (CID 146616537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).