ethyl 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate

C21H20FN3O3S — CID 2213807

IUPACethyl 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C21H20FN3O3S/c1-2-28-21(27)18-12-23-25(17-6-4-3-5-7-17)20(18)24-19(26)14-29-13-15-8-10-16(22)11-9-15/h3-12H,2,13-14H2,1H3,(H,24,26)
InChIKeyGLFAPHQYLPUOSW-UHFFFAOYSA-N
MW413.47 g/mol
LogP4.06
Rot. Bonds8

About ethyl 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate

ethyl 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate (PubChem CID 2213807) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is ethyl 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate
PubChem CID2213807
Molecular FormulaC21H20FN3O3S
Molecular Weight413.47 g/mol
Exact Mass413.12
IUPAC Nameethyl 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CSCc1ccc(F)cc1
InChIInChI=1S/C21H20FN3O3S/c1-2-28-21(27)18-12-23-25(17-6-4-3-5-7-17)20(18)24-19(26)14-29-13-15-8-10-16(22)11-9-15/h3-12H,2,13-14H2,1H3,(H,24,26)
InChIKeyGLFAPHQYLPUOSW-UHFFFAOYSA-N
XLogP4.06
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 5054602
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CID 5086610
ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate
CID 4622223
ethyl 5-[[2-[(4-methoxyphenyl)methyl-methylamino]acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 55446785
ethyl 5-[[2-(3-methylphenoxy)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 108738717
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CID 108761383
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CID 108761389
ethyl 5-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)-1-phenylpyrazole-4-carboxylate
CID 4588483
ethyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19552325
ethyl 5-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19570151
ethyl 1-(4-fluorophenyl)-5-[(2-fluorophenyl)sulfonylamino]pyrazole-4-carboxylate
CID 171777335
ethyl 5-[[2-(4-carbamoylpiperidin-1-yl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 55437084

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate (CID 2213807) is ethyl 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CSCc1ccc(F)cc1.
What is the InChIKey of ethyl 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate?
The InChIKey is GLFAPHQYLPUOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-2-28-21(27)18-12-23-25(17-6-4-3-5-7-17)20(18)24-19(26)14-29-13-15-8-10-16(22)11-9-15/h3-12H,2,13-14H2,1H3,(H,24,26).
What are the key properties of ethyl 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate has a molecular weight of 413.47 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[(4-fluorophenyl)methylsulfanyl]acetyl]amino]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2213807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).