3-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-5-carboxylic acid

C14H11FN4O2S — CID 66633628

IUPAC3-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-5-carboxylic acid
SMILESCc1nc(-c2cncc(F)c2)sc1-c1cc(C(=O)O)n(C)n1
InChIInChI=1S/C14H11FN4O2S/c1-7-12(10-4-11(14(20)21)19(2)18-10)22-13(17-7)8-3-9(15)6-16-5-8/h3-6H,1-2H3,(H,20,21)
InChIKeyWTUYDJOCOHFWCW-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.75
Rot. Bonds3

About 3-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-5-carboxylic acid

3-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-5-carboxylic acid (PubChem CID 66633628) has the molecular formula C14H11FN4O2S and a molecular weight of 318.33 g/mol. Its IUPAC name is 3-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-5-carboxylic acid
PubChem CID66633628
Molecular FormulaC14H11FN4O2S
Molecular Weight318.33 g/mol
Exact Mass318.06
IUPAC Name3-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-5-carboxylic acid
SMILESCc1nc(-c2cncc(F)c2)sc1-c1cc(C(=O)O)n(C)n1
InChIInChI=1S/C14H11FN4O2S/c1-7-12(10-4-11(14(20)21)19(2)18-10)22-13(17-7)8-3-9(15)6-16-5-8/h3-6H,1-2H3,(H,20,21)
InChIKeyWTUYDJOCOHFWCW-UHFFFAOYSA-N
XLogP2.75
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-5-carboxylic acid (CID 66633628) is 3-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-5-carboxylic acid is Cc1nc(-c2cncc(F)c2)sc1-c1cc(C(=O)O)n(C)n1.
What is the InChIKey of 3-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is WTUYDJOCOHFWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O2S/c1-7-12(10-4-11(14(20)21)19(2)18-10)22-13(17-7)8-3-9(15)6-16-5-8/h3-6H,1-2H3,(H,20,21).
What are the key properties of 3-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-5-carboxylic acid?
3-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 318.33 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 66633628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).