1-[[5-methyl-2-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid

C22H18F3N3O3S2 — CID 58127476

IUPAC1-[[5-methyl-2-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid
SMILESCc1sc(-c2cc(OCCc3ccsc3)cc(C(F)(F)F)c2)nc1Cn1cc(C(=O)O)cn1
InChIInChI=1S/C22H18F3N3O3S2/c1-13-19(11-28-10-16(9-26-28)21(29)30)27-20(33-13)15-6-17(22(23,24)25)8-18(7-15)31-4-2-14-3-5-32-12-14/h3,5-10,12H,2,4,11H2,1H3,(H,29,30)
InChIKeyLSQWFZWOXLGXFQ-UHFFFAOYSA-N
MW493.53 g/mol
LogP5.76
Rot. Bonds8

About 1-[[5-methyl-2-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid

1-[[5-methyl-2-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 58127476) has the molecular formula C22H18F3N3O3S2 and a molecular weight of 493.53 g/mol. Its IUPAC name is 1-[[5-methyl-2-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[5-methyl-2-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID58127476
Molecular FormulaC22H18F3N3O3S2
Molecular Weight493.53 g/mol
Exact Mass493.07
IUPAC Name1-[[5-methyl-2-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid
SMILESCc1sc(-c2cc(OCCc3ccsc3)cc(C(F)(F)F)c2)nc1Cn1cc(C(=O)O)cn1
InChIInChI=1S/C22H18F3N3O3S2/c1-13-19(11-28-10-16(9-26-28)21(29)30)27-20(33-13)15-6-17(22(23,24)25)8-18(7-15)31-4-2-14-3-5-32-12-14/h3,5-10,12H,2,4,11H2,1H3,(H,29,30)
InChIKeyLSQWFZWOXLGXFQ-UHFFFAOYSA-N
XLogP5.76
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-methyl-2-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[5-methyl-2-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid (CID 58127476) is 1-[[5-methyl-2-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[5-methyl-2-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[5-methyl-2-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid is Cc1sc(-c2cc(OCCc3ccsc3)cc(C(F)(F)F)c2)nc1Cn1cc(C(=O)O)cn1.
What is the InChIKey of 1-[[5-methyl-2-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is LSQWFZWOXLGXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3S2/c1-13-19(11-28-10-16(9-26-28)21(29)30)27-20(33-13)15-6-17(22(23,24)25)8-18(7-15)31-4-2-14-3-5-32-12-14/h3,5-10,12H,2,4,11H2,1H3,(H,29,30).
What are the key properties of 1-[[5-methyl-2-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid?
1-[[5-methyl-2-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 493.53 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-methyl-2-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 58127476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).