ethyl 3-naphthalen-2-yl-2-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-2-ium-5-carboxylate

C22H17F3N3O2+ — CID 59999750

IUPACethyl 3-naphthalen-2-yl-2-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-2-ium-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc3ccccc3c2)[n+](-c2ncccc2C(F)(F)F)[nH]1
InChIInChI=1S/C22H16F3N3O2/c1-2-30-21(29)18-13-19(16-10-9-14-6-3-4-7-15(14)12-16)28(27-18)20-17(22(23,24)25)8-5-11-26-20/h3-13H,2H2,1H3/p+1
InChIKeyZJZJZVHLVHYZCE-UHFFFAOYSA-O
MW412.39 g/mol
LogP4.70
Rot. Bonds4

About ethyl 3-naphthalen-2-yl-2-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-2-ium-5-carboxylate

ethyl 3-naphthalen-2-yl-2-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-2-ium-5-carboxylate (PubChem CID 59999750) has the molecular formula C22H17F3N3O2+ and a molecular weight of 412.39 g/mol. Its IUPAC name is ethyl 3-naphthalen-2-yl-2-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-2-ium-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-naphthalen-2-yl-2-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-2-ium-5-carboxylate
PubChem CID59999750
Molecular FormulaC22H17F3N3O2+
Molecular Weight412.39 g/mol
Exact Mass412.13
IUPAC Nameethyl 3-naphthalen-2-yl-2-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-2-ium-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc3ccccc3c2)[n+](-c2ncccc2C(F)(F)F)[nH]1
InChIInChI=1S/C22H16F3N3O2/c1-2-30-21(29)18-13-19(16-10-9-14-6-3-4-7-15(14)12-16)28(27-18)20-17(22(23,24)25)8-5-11-26-20/h3-13H,2H2,1H3/p+1
InChIKeyZJZJZVHLVHYZCE-UHFFFAOYSA-O
XLogP4.70
TPSA58.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-phenyl-1-pyridin-2-ylpyrazole-5-carboxylate
CID 5223324
ethyl 3-butyl-1-pyridin-2-yl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylate
CID 14971686
US10246456, Example 50
CID 118664470
ethyl 3-[1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylpyrrol-3-yl]-1H-pyrazole-5-carboxylate
CID 156016476
ethyl 3-[1-(naphthalen-1-ylmethyl)-4-phenylpyrrol-3-yl]-1H-pyrazole-5-carboxylate
CID 156020687
Ethyl 5-(2-naphthyl)-1-[3-(trifluoromethyl)-2-pyridyl]pyrazole-3-carboxylate
CID 15956857
Ethyl 5-(2-naphthyl)-2-[3-(trifluoromethyl)-2-pyridyl]pyrazole-3-carboxylate
CID 15956858
5-(2-Naphthyl)-2-[3-(trifluoromethyl)-2-pyridyl]pyrazole-3-carboxylic acid
CID 15956868
5-(2-Naphthyl)-1-[3-(trifluoromethyl)-2-pyridyl]pyrazole-3-carboxylic acid
CID 15956869
2-morpholin-4-ylethyl 3-[3-[[3-(2-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]-1H-pyrazole-5-carboxylate
CID 171351729
ethyl 3-(3-methyl-1H-pyrazolo[3,4-b]pyridin-5-yl)benzoate
CID 66555933
Ethyl 5-(2-naphthyl)-2-(3-nitro-2-pyridyl)pyrazole-3-carboxylate
CID 15956854

Frequently Asked Questions

What is the IUPAC name of ethyl 3-naphthalen-2-yl-2-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-2-ium-5-carboxylate?
The IUPAC name of ethyl 3-naphthalen-2-yl-2-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-2-ium-5-carboxylate (CID 59999750) is ethyl 3-naphthalen-2-yl-2-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-2-ium-5-carboxylate.
What is the SMILES notation for ethyl 3-naphthalen-2-yl-2-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-2-ium-5-carboxylate?
The canonical SMILES for ethyl 3-naphthalen-2-yl-2-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-2-ium-5-carboxylate is CCOC(=O)c1cc(-c2ccc3ccccc3c2)[n+](-c2ncccc2C(F)(F)F)[nH]1.
What is the InChIKey of ethyl 3-naphthalen-2-yl-2-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-2-ium-5-carboxylate?
The InChIKey is ZJZJZVHLVHYZCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H16F3N3O2/c1-2-30-21(29)18-13-19(16-10-9-14-6-3-4-7-15(14)12-16)28(27-18)20-17(22(23,24)25)8-5-11-26-20/h3-13H,2H2,1H3/p+1.
What are the key properties of ethyl 3-naphthalen-2-yl-2-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-2-ium-5-carboxylate?
ethyl 3-naphthalen-2-yl-2-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-2-ium-5-carboxylate has a molecular weight of 412.39 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-naphthalen-2-yl-2-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-2-ium-5-carboxylate is sourced from PubChem (CID 59999750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).