[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylate

C20H17ClFN3O3 — CID 135370784

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1cc(F)ccc1-n1nc(C)c(C(=O)OCC(=O)c2ccccc2Cl)c1N
InChIInChI=1S/C20H17ClFN3O3/c1-11-9-13(22)7-8-16(11)25-19(23)18(12(2)24-25)20(27)28-10-17(26)14-5-3-4-6-15(14)21/h3-9H,10,23H2,1-2H3
InChIKeyMTFACISJDJXTIF-UHFFFAOYSA-N
MW401.83 g/mol
LogP3.90
Rot. Bonds5

About [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylate

[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylate (PubChem CID 135370784) has the molecular formula C20H17ClFN3O3 and a molecular weight of 401.83 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylate
PubChem CID135370784
Molecular FormulaC20H17ClFN3O3
Molecular Weight401.83 g/mol
Exact Mass401.09
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylate
SMILESCc1cc(F)ccc1-n1nc(C)c(C(=O)OCC(=O)c2ccccc2Cl)c1N
InChIInChI=1S/C20H17ClFN3O3/c1-11-9-13(22)7-8-16(11)25-19(23)18(12(2)24-25)20(27)28-10-17(26)14-5-3-4-6-15(14)21/h3-9H,10,23H2,1-2H3
InChIKeyMTFACISJDJXTIF-UHFFFAOYSA-N
XLogP3.90
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.83
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylate with MolForge

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Related Compounds

3-amino-6-(4-chlorophenyl)-7-methyl-2-phenylpyrano[4,3-c]pyrazol-4(2H)-one
CID 1214727
methyl 2-{[3-tert-butyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]amino}-4-fluorobenzoate
CID 58958586
Methyl-2-{[1-(2,5-difluorophenyl)-3-methyl-1H-pyrazol-5-yl]amino}benzoate
CID 59286208
Methyl-2-{[1-(3-fluoro-2-methylphenyl)-3-methyl-1H-pyrazol-5-yl]amino}benzoate
CID 59286238
Methyl 5-chloro-2-[[4-iodo-2-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]benzoate
CID 59286306
Methyl-2-{[1-(2-fluoro-6-methylphenyl)-3-methyl-1H-pyrazol-5-yl]amino}benzoate
CID 59286307
Methyl-2-{[1-(2,4-difluorophenyl)-3-methyl-1H-pyrazol-5-yl]amino}benzoate
CID 59286324
Methyl-2-({3-methyl-1-[2-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}amino)benzoate
CID 59286327
Methyl 5-chloro-2-[[2-(2-methylphenyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]benzoate
CID 59286342
Methyl-2-{[1-(4-fluoro-2-methylphenyl)-3-methyl-1H-pyrazol-5-yl]amino}benzoate
CID 59286345
Ethyl 3-[5-amino-3-(2-fluorophenyl)pyrazol-1-yl]benzoate
CID 67272992
2-[[3-Tert-butyl-1-(2-chlorophenyl)pyrazol-5-yl]amino]-4-fluorobenzoic acid
CID 69278379

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylate (CID 135370784) is [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylate is Cc1cc(F)ccc1-n1nc(C)c(C(=O)OCC(=O)c2ccccc2Cl)c1N.
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylate?
The InChIKey is MTFACISJDJXTIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3O3/c1-11-9-13(22)7-8-16(11)25-19(23)18(12(2)24-25)20(27)28-10-17(26)14-5-3-4-6-15(14)21/h3-9H,10,23H2,1-2H3.
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylate?
[2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylate has a molecular weight of 401.83 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-2-oxoethyl] 5-amino-1-(4-fluoro-2-methylphenyl)-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 135370784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).