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

C21H18F3N5O3S — CID 58127808

IUPAC1-[[4-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESCc1cc(COc2cc(-c3csc(Cn4cc(C(=O)O)cn4)n3)cc(C(F)(F)F)c2)nn1C
InChIInChI=1S/C21H18F3N5O3S/c1-12-3-16(27-28(12)2)10-32-17-5-13(4-15(6-17)21(22,23)24)18-11-33-19(26-18)9-29-8-14(7-25-29)20(30)31/h3-8,11H,9-10H2,1-2H3,(H,30,31)
InChIKeyPGUCMNLXKHAWNB-UHFFFAOYSA-N
MW477.47 g/mol
LogP4.39
Rot. Bonds7

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

1-[[4-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 58127808) has the molecular formula C21H18F3N5O3S and a molecular weight of 477.47 g/mol. Its IUPAC name is 1-[[4-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID58127808
Molecular FormulaC21H18F3N5O3S
Molecular Weight477.47 g/mol
Exact Mass477.11
IUPAC Name1-[[4-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid
SMILESCc1cc(COc2cc(-c3csc(Cn4cc(C(=O)O)cn4)n3)cc(C(F)(F)F)c2)nn1C
InChIInChI=1S/C21H18F3N5O3S/c1-12-3-16(27-28(12)2)10-32-17-5-13(4-15(6-17)21(22,23)24)18-11-33-19(26-18)9-29-8-14(7-25-29)20(30)31/h3-8,11H,9-10H2,1-2H3,(H,30,31)
InChIKeyPGUCMNLXKHAWNB-UHFFFAOYSA-N
XLogP4.39
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[4-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid (CID 58127808) is 1-[[4-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[4-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid is Cc1cc(COc2cc(-c3csc(Cn4cc(C(=O)O)cn4)n3)cc(C(F)(F)F)c2)nn1C.
What is the InChIKey of 1-[[4-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is PGUCMNLXKHAWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O3S/c1-12-3-16(27-28(12)2)10-32-17-5-13(4-15(6-17)21(22,23)24)18-11-33-19(26-18)9-29-8-14(7-25-29)20(30)31/h3-8,11H,9-10H2,1-2H3,(H,30,31).
What are the key properties of 1-[[4-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid?
1-[[4-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 477.47 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[3-[(1,5-dimethylpyrazol-3-yl)methoxy]-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 58127808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).