ethyl 2-acetamido-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]benzoate

C21H20FN3O3 — CID 139267356

IUPACethyl 2-acetamido-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]benzoate
SMILESCCOC(=O)c1cc(-c2cc(-c3ccc(F)cc3)nn2C)ccc1NC(C)=O
InChIInChI=1S/C21H20FN3O3/c1-4-28-21(27)17-11-15(7-10-18(17)23-13(2)26)20-12-19(24-25(20)3)14-5-8-16(22)9-6-14/h5-12H,4H2,1-3H3,(H,23,26)
InChIKeyJAMSHCDHKUJULH-UHFFFAOYSA-N
MW381.41 g/mol
LogP4.03
Rot. Bonds5

About ethyl 2-acetamido-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]benzoate

ethyl 2-acetamido-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]benzoate (PubChem CID 139267356) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is ethyl 2-acetamido-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-acetamido-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]benzoate
PubChem CID139267356
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Nameethyl 2-acetamido-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]benzoate
SMILESCCOC(=O)c1cc(-c2cc(-c3ccc(F)cc3)nn2C)ccc1NC(C)=O
InChIInChI=1S/C21H20FN3O3/c1-4-28-21(27)17-11-15(7-10-18(17)23-13(2)26)20-12-19(24-25(20)3)14-5-8-16(22)9-6-14/h5-12H,4H2,1-3H3,(H,23,26)
InChIKeyJAMSHCDHKUJULH-UHFFFAOYSA-N
XLogP4.03
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(4-fluorophenyl)-1-methylpyrazole-5-carboxylate
CID 26597179
methyl 2-acetamido-5-[6-(4-fluorophenyl)-2-methylpyrimidin-4-yl]benzoate
CID 137333605
ethyl 2-acetamido-5-[1-(4-bromobenzoyl)-5-(4-fluorophenyl)-5-hydroxy-4H-pyrazol-3-yl]benzoate
CID 139267611
ethyl 2-acetamido-5-[3-(4-fluorophenyl)-3-oxoprop-1-ynyl]benzoate
CID 139267273
ethyl 5-(3,4-difluorophenyl)-1-methylpyrazole-3-carboxylate
CID 42878867
ethyl 1-methyl-3-(4-methylphenyl)pyrazole-5-carboxylate
CID 4083925
ethyl 5-fluoro-2-(4-fluorophenyl)pyridine-4-carboxylate
CID 156896155
ethyl 2-[[2-[6-(4-fluorophenyl)pyridazin-3-yl]sulfanylacetyl]amino]benzoate
CID 8543081
N-(2-ethoxypyrimidin-5-yl)-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
CID 122301993
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
3-(4-fluorophenyl)-5-(3-methoxyphenyl)-1-methylpyrazole
CID 22104457
ethyl 5-(4-fluorophenyl)-1,4-dimethylpyrazole-3-carboxylate
CID 68709761

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]benzoate?
The IUPAC name of ethyl 2-acetamido-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]benzoate (CID 139267356) is ethyl 2-acetamido-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]benzoate.
What is the SMILES notation for ethyl 2-acetamido-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]benzoate?
The canonical SMILES for ethyl 2-acetamido-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]benzoate is CCOC(=O)c1cc(-c2cc(-c3ccc(F)cc3)nn2C)ccc1NC(C)=O.
What is the InChIKey of ethyl 2-acetamido-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]benzoate?
The InChIKey is JAMSHCDHKUJULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-4-28-21(27)17-11-15(7-10-18(17)23-13(2)26)20-12-19(24-25(20)3)14-5-8-16(22)9-6-14/h5-12H,4H2,1-3H3,(H,23,26).
What are the key properties of ethyl 2-acetamido-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]benzoate?
ethyl 2-acetamido-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]benzoate has a molecular weight of 381.41 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-5-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]benzoate is sourced from PubChem (CID 139267356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).