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

C19H18F3N3O3S — CID 58127529

IUPAC1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESCCC(C)Oc1cc(-c2csc(Cn3cc(C(=O)O)cn3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3N3O3S/c1-3-11(2)28-15-5-12(4-14(6-15)19(20,21)22)16-10-29-17(24-16)9-25-8-13(7-23-25)18(26)27/h4-8,10-11H,3,9H2,1-2H3,(H,26,27)
InChIKeyQPASVKIJIXYQMT-UHFFFAOYSA-N
MW425.43 g/mol
LogP4.95
Rot. Bonds7

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

1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 58127529) has the molecular formula C19H18F3N3O3S and a molecular weight of 425.43 g/mol. Its IUPAC name is 1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID58127529
Molecular FormulaC19H18F3N3O3S
Molecular Weight425.43 g/mol
Exact Mass425.10
IUPAC Name1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESCCC(C)Oc1cc(-c2csc(Cn3cc(C(=O)O)cn3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H18F3N3O3S/c1-3-11(2)28-15-5-12(4-14(6-15)19(20,21)22)16-10-29-17(24-16)9-25-8-13(7-23-25)18(26)27/h4-8,10-11H,3,9H2,1-2H3,(H,26,27)
InChIKeyQPASVKIJIXYQMT-UHFFFAOYSA-N
XLogP4.95
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[5-Methyl-2-[3-(2-thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid
CID 58127476
1-[[4-[3-[(3-Fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 58127484
1-[[5-Methyl-2-[3-(pyridin-2-ylmethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid
CID 58127492
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
1-[[2-[3-[(3-Fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid
CID 58127518
1-[[2-[3-[(2,5-Dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid
CID 58127552
1-[[5-methyl-2-[3-[2-(N-methylanilino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid
CID 58127556
Ethyl 1-[[4-[2-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 58127564
1-[[5-Methyl-2-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid
CID 58127569
1-[[2-[3-[(2-Fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid
CID 58127579
1-[[4-[3-(2-Thiophen-3-ylethoxy)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
CID 58127611
Ethyl 1-[[4-[3-[(2,4-difluorophenyl)methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylate
CID 58127612

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid (CID 58127529) is 1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid is CCC(C)Oc1cc(-c2csc(Cn3cc(C(=O)O)cn3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is QPASVKIJIXYQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O3S/c1-3-11(2)28-15-5-12(4-14(6-15)19(20,21)22)16-10-29-17(24-16)9-25-8-13(7-23-25)18(26)27/h4-8,10-11H,3,9H2,1-2H3,(H,26,27).
What are the key properties of 1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 425.43 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-butan-2-yloxy-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 58127529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).