3-[1-(2-fluorophenyl)-4-methylpyrazole-3-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

C16H16FN3O3S — CID 166317181

IUPAC3-[1-(2-fluorophenyl)-4-methylpyrazole-3-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCc1cn(-c2ccccc2F)nc1C(=O)N1C(C)SCC1C(=O)O
InChIInChI=1S/C16H16FN3O3S/c1-9-7-19(12-6-4-3-5-11(12)17)18-14(9)15(21)20-10(2)24-8-13(20)16(22)23/h3-7,10,13H,8H2,1-2H3,(H,22,23)
InChIKeyCDEJNVDPCAEURU-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.31
Rot. Bonds3

About 3-[1-(2-fluorophenyl)-4-methylpyrazole-3-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-[1-(2-fluorophenyl)-4-methylpyrazole-3-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 166317181) has the molecular formula C16H16FN3O3S and a molecular weight of 349.39 g/mol. Its IUPAC name is 3-[1-(2-fluorophenyl)-4-methylpyrazole-3-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[1-(2-fluorophenyl)-4-methylpyrazole-3-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID166317181
Molecular FormulaC16H16FN3O3S
Molecular Weight349.39 g/mol
Exact Mass349.09
IUPAC Name3-[1-(2-fluorophenyl)-4-methylpyrazole-3-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCc1cn(-c2ccccc2F)nc1C(=O)N1C(C)SCC1C(=O)O
InChIInChI=1S/C16H16FN3O3S/c1-9-7-19(12-6-4-3-5-11(12)17)18-14(9)15(21)20-10(2)24-8-13(20)16(22)23/h3-7,10,13H,8H2,1-2H3,(H,22,23)
InChIKeyCDEJNVDPCAEURU-UHFFFAOYSA-N
XLogP2.31
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluorophenyl)-4-methylpyrazole-3-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[1-(2-fluorophenyl)-4-methylpyrazole-3-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 166317181) is 3-[1-(2-fluorophenyl)-4-methylpyrazole-3-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[1-(2-fluorophenyl)-4-methylpyrazole-3-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[1-(2-fluorophenyl)-4-methylpyrazole-3-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is Cc1cn(-c2ccccc2F)nc1C(=O)N1C(C)SCC1C(=O)O.
What is the InChIKey of 3-[1-(2-fluorophenyl)-4-methylpyrazole-3-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is CDEJNVDPCAEURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3S/c1-9-7-19(12-6-4-3-5-11(12)17)18-14(9)15(21)20-10(2)24-8-13(20)16(22)23/h3-7,10,13H,8H2,1-2H3,(H,22,23).
What are the key properties of 3-[1-(2-fluorophenyl)-4-methylpyrazole-3-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-[1-(2-fluorophenyl)-4-methylpyrazole-3-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 349.39 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluorophenyl)-4-methylpyrazole-3-carbonyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 166317181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).