5-[(4-chloro-1,3-thiazol-2-yl)oxy]-1-phenylpyrazole-4-carboxylic acid

C13H8ClN3O3S — CID 83157854

IUPAC5-[(4-chloro-1,3-thiazol-2-yl)oxy]-1-phenylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccccc2)c1Oc1nc(Cl)cs1
InChIInChI=1S/C13H8ClN3O3S/c14-10-7-21-13(16-10)20-11-9(12(18)19)6-15-17(11)8-4-2-1-3-5-8/h1-7H,(H,18,19)
InChIKeyKVUBKYCXNLTFAZ-UHFFFAOYSA-N
MW321.75 g/mol
LogP3.47
Rot. Bonds4

About 5-[(4-chloro-1,3-thiazol-2-yl)oxy]-1-phenylpyrazole-4-carboxylic acid

5-[(4-chloro-1,3-thiazol-2-yl)oxy]-1-phenylpyrazole-4-carboxylic acid (PubChem CID 83157854) has the molecular formula C13H8ClN3O3S and a molecular weight of 321.75 g/mol. Its IUPAC name is 5-[(4-chloro-1,3-thiazol-2-yl)oxy]-1-phenylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chloro-1,3-thiazol-2-yl)oxy]-1-phenylpyrazole-4-carboxylic acid
PubChem CID83157854
Molecular FormulaC13H8ClN3O3S
Molecular Weight321.75 g/mol
Exact Mass321.00
IUPAC Name5-[(4-chloro-1,3-thiazol-2-yl)oxy]-1-phenylpyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2ccccc2)c1Oc1nc(Cl)cs1
InChIInChI=1S/C13H8ClN3O3S/c14-10-7-21-13(16-10)20-11-9(12(18)19)6-15-17(11)8-4-2-1-3-5-8/h1-7H,(H,18,19)
InChIKeyKVUBKYCXNLTFAZ-UHFFFAOYSA-N
XLogP3.47
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.75
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-1,3-thiazol-2-yl)oxy]-1-phenylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[(4-chloro-1,3-thiazol-2-yl)oxy]-1-phenylpyrazole-4-carboxylic acid (CID 83157854) is 5-[(4-chloro-1,3-thiazol-2-yl)oxy]-1-phenylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-chloro-1,3-thiazol-2-yl)oxy]-1-phenylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-chloro-1,3-thiazol-2-yl)oxy]-1-phenylpyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2ccccc2)c1Oc1nc(Cl)cs1.
What is the InChIKey of 5-[(4-chloro-1,3-thiazol-2-yl)oxy]-1-phenylpyrazole-4-carboxylic acid?
The InChIKey is KVUBKYCXNLTFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O3S/c14-10-7-21-13(16-10)20-11-9(12(18)19)6-15-17(11)8-4-2-1-3-5-8/h1-7H,(H,18,19).
What are the key properties of 5-[(4-chloro-1,3-thiazol-2-yl)oxy]-1-phenylpyrazole-4-carboxylic acid?
5-[(4-chloro-1,3-thiazol-2-yl)oxy]-1-phenylpyrazole-4-carboxylic acid has a molecular weight of 321.75 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-1,3-thiazol-2-yl)oxy]-1-phenylpyrazole-4-carboxylic acid is sourced from PubChem (CID 83157854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).