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

C15H8Cl2F3N3O3S — CID 66939464

IUPAC1-[4-[(3,4-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc(COc3ccc(Cl)c(Cl)c3)cs2)c1C(F)(F)F
InChIInChI=1S/C15H8Cl2F3N3O3S/c16-10-2-1-8(3-11(10)17)26-5-7-6-27-14(22-7)23-12(15(18,19)20)9(4-21-23)13(24)25/h1-4,6H,5H2,(H,24,25)
InChIKeyPAKSDNMGOBHHAW-UHFFFAOYSA-N
MW438.21 g/mol
LogP4.93
Rot. Bonds5

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

1-[4-[(3,4-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 66939464) has the molecular formula C15H8Cl2F3N3O3S and a molecular weight of 438.21 g/mol. Its IUPAC name is 1-[4-[(3,4-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(3,4-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID66939464
Molecular FormulaC15H8Cl2F3N3O3S
Molecular Weight438.21 g/mol
Exact Mass436.96
IUPAC Name1-[4-[(3,4-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc(COc3ccc(Cl)c(Cl)c3)cs2)c1C(F)(F)F
InChIInChI=1S/C15H8Cl2F3N3O3S/c16-10-2-1-8(3-11(10)17)26-5-7-6-27-14(22-7)23-12(15(18,19)20)9(4-21-23)13(24)25/h1-4,6H,5H2,(H,24,25)
InChIKeyPAKSDNMGOBHHAW-UHFFFAOYSA-N
XLogP4.93
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.21
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-[(3,4-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 66939464) is 1-[4-[(3,4-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-[(3,4-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-[(3,4-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc(COc3ccc(Cl)c(Cl)c3)cs2)c1C(F)(F)F.
What is the InChIKey of 1-[4-[(3,4-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is PAKSDNMGOBHHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl2F3N3O3S/c16-10-2-1-8(3-11(10)17)26-5-7-6-27-14(22-7)23-12(15(18,19)20)9(4-21-23)13(24)25/h1-4,6H,5H2,(H,24,25).
What are the key properties of 1-[4-[(3,4-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[4-[(3,4-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 438.21 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dichlorophenoxy)methyl]-1,3-thiazol-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 66939464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).