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

C22H17F3N4O3S — CID 58127492

IUPAC1-[[5-methyl-2-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid
SMILESCc1sc(-c2cc(OCc3ccccn3)cc(C(F)(F)F)c2)nc1Cn1cc(C(=O)O)cn1
InChIInChI=1S/C22H17F3N4O3S/c1-13-19(11-29-10-15(9-27-29)21(30)31)28-20(33-13)14-6-16(22(23,24)25)8-18(7-14)32-12-17-4-2-3-5-26-17/h2-10H,11-12H2,1H3,(H,30,31)
InChIKeyDODAFGRVGDSANC-UHFFFAOYSA-N
MW474.46 g/mol
LogP5.05
Rot. Bonds7

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

1-[[5-methyl-2-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 58127492) has the molecular formula C22H17F3N4O3S and a molecular weight of 474.46 g/mol. Its IUPAC name is 1-[[5-methyl-2-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[5-methyl-2-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID58127492
Molecular FormulaC22H17F3N4O3S
Molecular Weight474.46 g/mol
Exact Mass474.10
IUPAC Name1-[[5-methyl-2-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid
SMILESCc1sc(-c2cc(OCc3ccccn3)cc(C(F)(F)F)c2)nc1Cn1cc(C(=O)O)cn1
InChIInChI=1S/C22H17F3N4O3S/c1-13-19(11-29-10-15(9-27-29)21(30)31)28-20(33-13)14-6-16(22(23,24)25)8-18(7-14)32-12-17-4-2-3-5-26-17/h2-10H,11-12H2,1H3,(H,30,31)
InChIKeyDODAFGRVGDSANC-UHFFFAOYSA-N
XLogP5.05
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.46
LogP ≤ 55.05
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-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[5-methyl-2-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid (CID 58127492) is 1-[[5-methyl-2-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[5-methyl-2-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[5-methyl-2-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid is Cc1sc(-c2cc(OCc3ccccn3)cc(C(F)(F)F)c2)nc1Cn1cc(C(=O)O)cn1.
What is the InChIKey of 1-[[5-methyl-2-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is DODAFGRVGDSANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O3S/c1-13-19(11-29-10-15(9-27-29)21(30)31)28-20(33-13)14-6-16(22(23,24)25)8-18(7-14)32-12-17-4-2-3-5-26-17/h2-10H,11-12H2,1H3,(H,30,31).
What are the key properties of 1-[[5-methyl-2-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid?
1-[[5-methyl-2-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 474.46 g/mol, XLogP of 5.05, 7 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-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 58127492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).