sodium 3-ethoxycarbonyl-1-(2-fluorophenyl)pyrazole-5-thiolate

C12H10FN2NaO2S — CID 68753550

IUPACsodium 3-ethoxycarbonyl-1-(2-fluorophenyl)pyrazole-5-thiolate
SMILESCCOC(=O)c1cc([S-])n(-c2ccccc2F)n1.[Na+]
InChIInChI=1S/C12H11FN2O2S.Na/c1-2-17-12(16)9-7-11(18)15(14-9)10-6-4-3-5-8(10)13;/h3-7,18H,2H2,1H3;/q;+1/p-1
InChIKeyWEUFBCYYWTXQRF-UHFFFAOYSA-M
MW288.28 g/mol
LogP-0.90
Rot. Bonds3

About sodium 3-ethoxycarbonyl-1-(2-fluorophenyl)pyrazole-5-thiolate

sodium 3-ethoxycarbonyl-1-(2-fluorophenyl)pyrazole-5-thiolate (PubChem CID 68753550) has the molecular formula C12H10FN2NaO2S and a molecular weight of 288.28 g/mol. Its IUPAC name is sodium 3-ethoxycarbonyl-1-(2-fluorophenyl)pyrazole-5-thiolate.

Molecular Properties

Compound Namesodium 3-ethoxycarbonyl-1-(2-fluorophenyl)pyrazole-5-thiolate
PubChem CID68753550
Molecular FormulaC12H10FN2NaO2S
Molecular Weight288.28 g/mol
Exact Mass288.03
IUPAC Namesodium 3-ethoxycarbonyl-1-(2-fluorophenyl)pyrazole-5-thiolate
SMILESCCOC(=O)c1cc([S-])n(-c2ccccc2F)n1.[Na+]
InChIInChI=1S/C12H11FN2O2S.Na/c1-2-17-12(16)9-7-11(18)15(14-9)10-6-4-3-5-8(10)13;/h3-7,18H,2H2,1H3;/q;+1/p-1
InChIKeyWEUFBCYYWTXQRF-UHFFFAOYSA-M
XLogP-0.90
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 5-0.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate
CID 10810302
ethyl 1-(2-fluorophenyl)imidazole-4-carboxylate
CID 154325147
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 4-bromo-5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate
CID 175816100
ethyl 1-(2-ethylphenyl)-5-iodopyrazole-3-carboxylate
CID 15353981
ethyl 5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-1-(2-fluorophenyl)pyrazole-3-carboxylate
CID 68748795
ethyl 5-amino-1-phenylpyrazole-3-carboxylate
CID 23630921
ethyl 5-fluoro-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 53429376
ethyl 1-(3-fluoro-2-methylphenyl)triazole-4-carboxylate
CID 122241161
ethyl 1-(4-fluorophenyl)-5-phenylpyrazole-3-carboxylate
CID 11370315
ethyl 4-(2-fluorophenyl)-2-methyl-3,5-dioxo-1,2,4-triazine-6-carboxylate
CID 118655209
ethyl 4-fluoroquinoline-2-carboxylate
CID 125473134

Frequently Asked Questions

What is the IUPAC name of sodium 3-ethoxycarbonyl-1-(2-fluorophenyl)pyrazole-5-thiolate?
The IUPAC name of sodium 3-ethoxycarbonyl-1-(2-fluorophenyl)pyrazole-5-thiolate (CID 68753550) is sodium 3-ethoxycarbonyl-1-(2-fluorophenyl)pyrazole-5-thiolate.
What is the SMILES notation for sodium 3-ethoxycarbonyl-1-(2-fluorophenyl)pyrazole-5-thiolate?
The canonical SMILES for sodium 3-ethoxycarbonyl-1-(2-fluorophenyl)pyrazole-5-thiolate is CCOC(=O)c1cc([S-])n(-c2ccccc2F)n1.[Na+].
What is the InChIKey of sodium 3-ethoxycarbonyl-1-(2-fluorophenyl)pyrazole-5-thiolate?
The InChIKey is WEUFBCYYWTXQRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H11FN2O2S.Na/c1-2-17-12(16)9-7-11(18)15(14-9)10-6-4-3-5-8(10)13;/h3-7,18H,2H2,1H3;/q;+1/p-1.
What are the key properties of sodium 3-ethoxycarbonyl-1-(2-fluorophenyl)pyrazole-5-thiolate?
sodium 3-ethoxycarbonyl-1-(2-fluorophenyl)pyrazole-5-thiolate has a molecular weight of 288.28 g/mol, XLogP of -0.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-ethoxycarbonyl-1-(2-fluorophenyl)pyrazole-5-thiolate is sourced from PubChem (CID 68753550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).