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

C23H17F4N3O3S — CID 58127518

IUPAC1-[[2-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid
SMILESCc1sc(-c2cc(OCc3cccc(F)c3)cc(C(F)(F)F)c2)nc1Cn1cc(C(=O)O)cn1
InChIInChI=1S/C23H17F4N3O3S/c1-13-20(11-30-10-16(9-28-30)22(31)32)29-21(34-13)15-6-17(23(25,26)27)8-19(7-15)33-12-14-3-2-4-18(24)5-14/h2-10H,11-12H2,1H3,(H,31,32)
InChIKeyVHZULKLBHAXKHH-UHFFFAOYSA-N
MW491.47 g/mol
LogP5.80
Rot. Bonds7

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

1-[[2-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid (PubChem CID 58127518) has the molecular formula C23H17F4N3O3S and a molecular weight of 491.47 g/mol. Its IUPAC name is 1-[[2-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid
PubChem CID58127518
Molecular FormulaC23H17F4N3O3S
Molecular Weight491.47 g/mol
Exact Mass491.09
IUPAC Name1-[[2-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid
SMILESCc1sc(-c2cc(OCc3cccc(F)c3)cc(C(F)(F)F)c2)nc1Cn1cc(C(=O)O)cn1
InChIInChI=1S/C23H17F4N3O3S/c1-13-20(11-30-10-16(9-28-30)22(31)32)29-21(34-13)15-6-17(23(25,26)27)8-19(7-15)33-12-14-3-2-4-18(24)5-14/h2-10H,11-12H2,1H3,(H,31,32)
InChIKeyVHZULKLBHAXKHH-UHFFFAOYSA-N
XLogP5.80
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[[2-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid (CID 58127518) is 1-[[2-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[[2-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[[2-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid is Cc1sc(-c2cc(OCc3cccc(F)c3)cc(C(F)(F)F)c2)nc1Cn1cc(C(=O)O)cn1.
What is the InChIKey of 1-[[2-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is VHZULKLBHAXKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N3O3S/c1-13-20(11-30-10-16(9-28-30)22(31)32)29-21(34-13)15-6-17(23(25,26)27)8-19(7-15)33-12-14-3-2-4-18(24)5-14/h2-10H,11-12H2,1H3,(H,31,32).
What are the key properties of 1-[[2-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid?
1-[[2-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 491.47 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-[(3-fluorophenyl)methoxy]-5-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-4-yl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 58127518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).