methyl 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate

C21H22FN3O3S — CID 55758695

IUPACmethyl 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)Cc1c(C)nn(-c2ccc(F)cc2)c1C)c1cccs1
InChIInChI=1S/C21H22FN3O3S/c1-13-17(14(2)25(24-13)16-8-6-15(22)7-9-16)11-20(26)23-18(12-21(27)28-3)19-5-4-10-29-19/h4-10,18H,11-12H2,1-3H3,(H,23,26)
InChIKeyMIWRJPLBLIJCAJ-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.65
Rot. Bonds7

About methyl 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate

methyl 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate (PubChem CID 55758695) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate
PubChem CID55758695
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC Namemethyl 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)Cc1c(C)nn(-c2ccc(F)cc2)c1C)c1cccs1
InChIInChI=1S/C21H22FN3O3S/c1-13-17(14(2)25(24-13)16-8-6-15(22)7-9-16)11-20(26)23-18(12-21(27)28-3)19-5-4-10-29-19/h4-10,18H,11-12H2,1-3H3,(H,23,26)
InChIKeyMIWRJPLBLIJCAJ-UHFFFAOYSA-N
XLogP3.65
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate (CID 55758695) is methyl 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)Cc1c(C)nn(-c2ccc(F)cc2)c1C)c1cccs1.
What is the InChIKey of methyl 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate?
The InChIKey is MIWRJPLBLIJCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-13-17(14(2)25(24-13)16-8-6-15(22)7-9-16)11-20(26)23-18(12-21(27)28-3)19-5-4-10-29-19/h4-10,18H,11-12H2,1-3H3,(H,23,26).
What are the key properties of methyl 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate?
methyl 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate has a molecular weight of 415.49 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 55758695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).