ethyl 5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-1-(2-fluorophenyl)pyrazole-3-carboxylate

C23H31FN2O4S — CID 68748795

IUPACethyl 5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-1-(2-fluorophenyl)pyrazole-3-carboxylate
SMILESCCCCC(CC)COC(=O)CCSc1cc(C(=O)OCC)nn1-c1ccccc1F
InChIInChI=1S/C23H31FN2O4S/c1-4-7-10-17(5-2)16-30-22(27)13-14-31-21-15-19(23(28)29-6-3)25-26(21)20-12-9-8-11-18(20)24/h8-9,11-12,15,17H,4-7,10,13-14,16H2,1-3H3
InChIKeyXPSJQKRBVIPGGX-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.43
Rot. Bonds13

About ethyl 5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-1-(2-fluorophenyl)pyrazole-3-carboxylate

ethyl 5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-1-(2-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 68748795) has the molecular formula C23H31FN2O4S and a molecular weight of 450.58 g/mol. Its IUPAC name is ethyl 5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-1-(2-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-1-(2-fluorophenyl)pyrazole-3-carboxylate
PubChem CID68748795
Molecular FormulaC23H31FN2O4S
Molecular Weight450.58 g/mol
Exact Mass450.20
IUPAC Nameethyl 5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-1-(2-fluorophenyl)pyrazole-3-carboxylate
SMILESCCCCC(CC)COC(=O)CCSc1cc(C(=O)OCC)nn1-c1ccccc1F
InChIInChI=1S/C23H31FN2O4S/c1-4-7-10-17(5-2)16-30-22(27)13-14-31-21-15-19(23(28)29-6-3)25-26(21)20-12-9-8-11-18(20)24/h8-9,11-12,15,17H,4-7,10,13-14,16H2,1-3H3
InChIKeyXPSJQKRBVIPGGX-UHFFFAOYSA-N
XLogP5.43
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 68753550
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CID 165340867
2-ethylhexyl 3-[(7-fluoro-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]propanoate
CID 59581106
2-ethylhexyl 3-(3-methylsulfanyl-4-phenylphenyl)sulfanylpropanoate
CID 130345015
2-ethylhexyl 3-(1H-pyrazol-4-ylsulfanyl)propanoate
CID 168951446
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
2-ethylhexyl 3-(3,8-dichloroimidazo[1,2-a]pyridin-7-yl)sulfanylpropanoate
CID 169177957
ethyl 1-(2-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrazole-3-carboxylate
CID 10810302
2-ethylhexyl 3-[(2-amino-3-chloro-4-pyridinyl)sulfanyl]propanoate
CID 134182980
2-ethylhexyl pyridine-2-carboxylate
CID 46198409
2-ethylhexyl 3-pyridin-3-ylsulfanylpropanoate;pyridine-3-thiol
CID 157250152
methyl 6-amino-3-(3-cyano-4-fluorophenyl)-5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanylpyridine-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-1-(2-fluorophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-1-(2-fluorophenyl)pyrazole-3-carboxylate (CID 68748795) is ethyl 5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-1-(2-fluorophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-1-(2-fluorophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-1-(2-fluorophenyl)pyrazole-3-carboxylate is CCCCC(CC)COC(=O)CCSc1cc(C(=O)OCC)nn1-c1ccccc1F.
What is the InChIKey of ethyl 5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-1-(2-fluorophenyl)pyrazole-3-carboxylate?
The InChIKey is XPSJQKRBVIPGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O4S/c1-4-7-10-17(5-2)16-30-22(27)13-14-31-21-15-19(23(28)29-6-3)25-26(21)20-12-9-8-11-18(20)24/h8-9,11-12,15,17H,4-7,10,13-14,16H2,1-3H3.
What are the key properties of ethyl 5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-1-(2-fluorophenyl)pyrazole-3-carboxylate?
ethyl 5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-1-(2-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 5.43, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(2-ethylhexoxy)-3-oxopropyl]sulfanyl-1-(2-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 68748795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).