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

C21H17F3N4O3S2 — CID 58127509

IUPAC1-[[4-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESCc1nc(C)c(COc2cc(-c3csc(Cn4cc(C(=O)O)cn4)n3)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C21H17F3N4O3S2/c1-11-18(33-12(2)26-11)9-31-16-4-13(3-15(5-16)21(22,23)24)17-10-32-19(27-17)8-28-7-14(6-25-28)20(29)30/h3-7,10H,8-9H2,1-2H3,(H,29,30)
InChIKeyIBWVASQDKVQCAG-UHFFFAOYSA-N
MW494.52 g/mol
LogP5.42
Rot. Bonds7

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

1-[[4-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 58127509) has the molecular formula C21H17F3N4O3S2 and a molecular weight of 494.52 g/mol. Its IUPAC name is 1-[[4-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID58127509
Molecular FormulaC21H17F3N4O3S2
Molecular Weight494.52 g/mol
Exact Mass494.07
IUPAC Name1-[[4-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESCc1nc(C)c(COc2cc(-c3csc(Cn4cc(C(=O)O)cn4)n3)cc(C(F)(F)F)c2)s1
InChIInChI=1S/C21H17F3N4O3S2/c1-11-18(33-12(2)26-11)9-31-16-4-13(3-15(5-16)21(22,23)24)17-10-32-19(27-17)8-28-7-14(6-25-28)20(29)30/h3-7,10H,8-9H2,1-2H3,(H,29,30)
InChIKeyIBWVASQDKVQCAG-UHFFFAOYSA-N
XLogP5.42
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[4-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid (CID 58127509) is 1-[[4-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[4-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid is Cc1nc(C)c(COc2cc(-c3csc(Cn4cc(C(=O)O)cn4)n3)cc(C(F)(F)F)c2)s1.
What is the InChIKey of 1-[[4-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is IBWVASQDKVQCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O3S2/c1-11-18(33-12(2)26-11)9-31-16-4-13(3-15(5-16)21(22,23)24)17-10-32-19(27-17)8-28-7-14(6-25-28)20(29)30/h3-7,10H,8-9H2,1-2H3,(H,29,30).
What are the key properties of 1-[[4-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
1-[[4-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 494.52 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-[(2,4-dimethyl-1,3-thiazol-5-yl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 58127509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).