[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate

C20H20FN3O3S — CID 35279160

IUPAC[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)OCC(=O)N(C)Cc1ccsc1
InChIInChI=1S/C20H20FN3O3S/c1-13-19(14(2)24(22-13)17-6-4-16(21)5-7-17)20(26)27-11-18(25)23(3)10-15-8-9-28-12-15/h4-9,12H,10-11H2,1-3H3
InChIKeyXYFUEBIEYBUHPD-UHFFFAOYSA-N
MW401.46 g/mol
LogP3.51
Rot. Bonds6

About [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 35279160) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
PubChem CID35279160
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC Name[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)OCC(=O)N(C)Cc1ccsc1
InChIInChI=1S/C20H20FN3O3S/c1-13-19(14(2)24(22-13)17-6-4-16(21)5-7-17)20(26)27-11-18(25)23(3)10-15-8-9-28-12-15/h4-9,12H,10-11H2,1-3H3
InChIKeyXYFUEBIEYBUHPD-UHFFFAOYSA-N
XLogP3.51
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8879447
4-O-ethyl 2-O-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8572668
cyanomethyl 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 27540953
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 32928867
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 9199747
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] anthracene-9-carboxylate
CID 9231185
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 8808478
[2-(ethylcarbamoylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate
CID 27541125
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 46593202
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carboxylate
CID 55704027
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 55326475
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 4-bromo-1H-pyrrole-2-carboxylate
CID 18203756

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate (CID 35279160) is [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate is Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)OCC(=O)N(C)Cc1ccsc1.
What is the InChIKey of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is XYFUEBIEYBUHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-13-19(14(2)24(22-13)17-6-4-16(21)5-7-17)20(26)27-11-18(25)23(3)10-15-8-9-28-12-15/h4-9,12H,10-11H2,1-3H3.
What are the key properties of [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate?
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 35279160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).