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

C11H14N4O5S — CID 43359382

IUPAC3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1nn(CC(=O)N2CSCC2C(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O5S/c1-6-10(15(19)20)7(2)14(12-6)3-9(16)13-5-21-4-8(13)11(17)18/h8H,3-5H2,1-2H3,(H,17,18)
InChIKeyWVIOFHSQYYCMCD-UHFFFAOYSA-N
MW314.32 g/mol
LogP0.39
Rot. Bonds4

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

3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 43359382) has the molecular formula C11H14N4O5S and a molecular weight of 314.32 g/mol. Its IUPAC name is 3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID43359382
Molecular FormulaC11H14N4O5S
Molecular Weight314.32 g/mol
Exact Mass314.07
IUPAC Name3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1nn(CC(=O)N2CSCC2C(=O)O)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H14N4O5S/c1-6-10(15(19)20)7(2)14(12-6)3-9(16)13-5-21-4-8(13)11(17)18/h8H,3-5H2,1-2H3,(H,17,18)
InChIKeyWVIOFHSQYYCMCD-UHFFFAOYSA-N
XLogP0.39
TPSA118.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid (CID 43359382) is 3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid is Cc1nn(CC(=O)N2CSCC2C(=O)O)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is WVIOFHSQYYCMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5S/c1-6-10(15(19)20)7(2)14(12-6)3-9(16)13-5-21-4-8(13)11(17)18/h8H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid?
3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 314.32 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 43359382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).