3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

C12H17N3O3S — CID 63791600

IUPAC3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCc1n[nH]c(C)c1CC(=O)N1C(C)SCC1C(=O)O
InChIInChI=1S/C12H17N3O3S/c1-6-9(7(2)14-13-6)4-11(16)15-8(3)19-5-10(15)12(17)18/h8,10H,4-5H2,1-3H3,(H,13,14)(H,17,18)
InChIKeyYFKDNDBQINTKAH-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.94
Rot. Bonds3

About 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid

3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (PubChem CID 63791600) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
PubChem CID63791600
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid
SMILESCc1n[nH]c(C)c1CC(=O)N1C(C)SCC1C(=O)O
InChIInChI=1S/C12H17N3O3S/c1-6-9(7(2)14-13-6)4-11(16)15-8(3)19-5-10(15)12(17)18/h8,10H,4-5H2,1-3H3,(H,13,14)(H,17,18)
InChIKeyYFKDNDBQINTKAH-UHFFFAOYSA-N
XLogP0.94
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-5-oxopiperazine-2-carboxylic acid
CID 107432921
(3S,4S)-1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 98533468
1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 43359724
1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-4-ethylpiperidine-2-carboxylic acid
CID 114427118
3-decanoyl-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792861
3-(2-cyclobutylacetyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 103161930
2-methyl-3-(2-piperazin-1-ylacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 63792161
2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[(2R)-2-propyl-1,3-thiazolidin-3-yl]ethanone
CID 99822657
1-[(3aR,6aS)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 110126473
3-(2-imidazo[1,2-a]pyridin-2-ylacetyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 63792301
3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid
CID 63781967
2-methyl-3-(2H-tetrazol-5-ylmethylcarbamoyl)-1,3-thiazolidine-4-carboxylic acid
CID 55235341

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid (CID 63791600) is 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is Cc1n[nH]c(C)c1CC(=O)N1C(C)SCC1C(=O)O.
What is the InChIKey of 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is YFKDNDBQINTKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-6-9(7(2)14-13-6)4-11(16)15-8(3)19-5-10(15)12(17)18/h8,10H,4-5H2,1-3H3,(H,13,14)(H,17,18).
What are the key properties of 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid?
3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]-2-methyl-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 63791600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).