methyl 3-[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate

C22H22F3N3O3S — CID 55758690

IUPACmethyl 3-[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)Cc1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C)c1cccs1
InChIInChI=1S/C22H22F3N3O3S/c1-13-17(11-20(29)26-18(12-21(30)31-3)19-8-5-9-32-19)14(2)28(27-13)16-7-4-6-15(10-16)22(23,24)25/h4-10,18H,11-12H2,1-3H3,(H,26,29)
InChIKeyBAZKLNQISCRSGW-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.53
Rot. Bonds7

About methyl 3-[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate

methyl 3-[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate (PubChem CID 55758690) has the molecular formula C22H22F3N3O3S and a molecular weight of 465.50 g/mol. Its IUPAC name is methyl 3-[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate
PubChem CID55758690
Molecular FormulaC22H22F3N3O3S
Molecular Weight465.50 g/mol
Exact Mass465.13
IUPAC Namemethyl 3-[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NC(=O)Cc1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C)c1cccs1
InChIInChI=1S/C22H22F3N3O3S/c1-13-17(11-20(29)26-18(12-21(30)31-3)19-8-5-9-32-19)14(2)28(27-13)16-7-4-6-15(10-16)22(23,24)25/h4-10,18H,11-12H2,1-3H3,(H,26,29)
InChIKeyBAZKLNQISCRSGW-UHFFFAOYSA-N
XLogP4.53
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate (CID 55758690) is methyl 3-[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate is COC(=O)CC(NC(=O)Cc1c(C)nn(-c2cccc(C(F)(F)F)c2)c1C)c1cccs1.
What is the InChIKey of methyl 3-[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate?
The InChIKey is BAZKLNQISCRSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3S/c1-13-17(11-20(29)26-18(12-21(30)31-3)19-8-5-9-32-19)14(2)28(27-13)16-7-4-6-15(10-16)22(23,24)25/h4-10,18H,11-12H2,1-3H3,(H,26,29).
What are the key properties of methyl 3-[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate?
methyl 3-[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate has a molecular weight of 465.50 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]acetyl]amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 55758690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).