[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate

C19H18FN3O3S — CID 32928867

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)OCC(=O)NCc1cccs1
InChIInChI=1S/C19H18FN3O3S/c1-12-18(13(2)23(22-12)15-7-5-14(20)6-8-15)19(25)26-11-17(24)21-10-16-4-3-9-27-16/h3-9H,10-11H2,1-2H3,(H,21,24)
InChIKeyOYAAPLHYHLOASM-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.16
Rot. Bonds6

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 32928867) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
PubChem CID32928867
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)OCC(=O)NCc1cccs1
InChIInChI=1S/C19H18FN3O3S/c1-12-18(13(2)23(22-12)15-7-5-14(20)6-8-15)19(25)26-11-17(24)21-10-16-4-3-9-27-16/h3-9H,10-11H2,1-2H3,(H,21,24)
InChIKeyOYAAPLHYHLOASM-UHFFFAOYSA-N
XLogP3.16
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(ethylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 27541125
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8553069
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 9074955
[2-oxo-2-(2-phenylethylamino)ethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7691048
(2-oxo-2-thiophen-2-ylethyl) 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2667731
cyanomethyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 27540953
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-dichlorobenzoate
CID 2364548
5-amino-1-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)triazole-4-carboxamide
CID 6498277
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-bromo-4-fluorobenzoate
CID 8837401
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 4-fluorobenzoate
CID 8861267
[2-(3-fluoroanilino)-2-oxoethyl] 5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylate
CID 7690917
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 35279160

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate (CID 32928867) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate is Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)OCC(=O)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is OYAAPLHYHLOASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c1-12-18(13(2)23(22-12)15-7-5-14(20)6-8-15)19(25)26-11-17(24)21-10-16-4-3-9-27-16/h3-9H,10-11H2,1-2H3,(H,21,24).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 32928867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).