4-(1,5-dimethylpyrazole-4-carbonyl)thiomorpholine-3-carboxylic acid

C11H15N3O3S — CID 78980377

IUPAC4-(1,5-dimethylpyrazole-4-carbonyl)thiomorpholine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCSCC2C(=O)O)cnn1C
InChIInChI=1S/C11H15N3O3S/c1-7-8(5-12-13(7)2)10(15)14-3-4-18-6-9(14)11(16)17/h5,9H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyGKLIOBUDBFRSNK-UHFFFAOYSA-N
MW269.33 g/mol
LogP0.37
Rot. Bonds2

About 4-(1,5-dimethylpyrazole-4-carbonyl)thiomorpholine-3-carboxylic acid

4-(1,5-dimethylpyrazole-4-carbonyl)thiomorpholine-3-carboxylic acid (PubChem CID 78980377) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 4-(1,5-dimethylpyrazole-4-carbonyl)thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,5-dimethylpyrazole-4-carbonyl)thiomorpholine-3-carboxylic acid
PubChem CID78980377
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name4-(1,5-dimethylpyrazole-4-carbonyl)thiomorpholine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCSCC2C(=O)O)cnn1C
InChIInChI=1S/C11H15N3O3S/c1-7-8(5-12-13(7)2)10(15)14-3-4-18-6-9(14)11(16)17/h5,9H,3-4,6H2,1-2H3,(H,16,17)
InChIKeyGKLIOBUDBFRSNK-UHFFFAOYSA-N
XLogP0.37
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,5-dimethylpyrazole-4-carbonyl)-1,3-thiazolidine-4-carboxylic acid
CID 43209977
[3-(1,5-dimethylpyrazole-4-carbonyl)-1,3-thiazolidin-4-yl]-thiomorpholin-4-ylmethanone
CID 49216972
4-(2-bromobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979585
4-(2-hydroxy-5-methylbenzoyl)thiomorpholine-3-carboxylic acid
CID 78980529
4-(2,4-dihydroxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901491
4-(3-fluoropyridine-4-carbonyl)thiomorpholine-3-carboxylic acid
CID 82901483
4-(2-chlorobenzoyl)thiomorpholine-3-carboxylic acid
CID 78979560
4-(4-methyl-1,3-thiazole-5-carbonyl)thiomorpholine-3-carboxylic acid
CID 82900616
4-(2-bromopyridine-3-carbonyl)thiomorpholine-3-carboxylic acid
CID 114037179
4-(4-chloro-2-hydroxybenzoyl)thiomorpholine-3-carboxylic acid
CID 82901277
4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid
CID 82904926
5-(1,5-dimethylpyrazole-4-carbonyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridine-6-carboxylic acid
CID 79344242

Frequently Asked Questions

What is the IUPAC name of 4-(1,5-dimethylpyrazole-4-carbonyl)thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-(1,5-dimethylpyrazole-4-carbonyl)thiomorpholine-3-carboxylic acid (CID 78980377) is 4-(1,5-dimethylpyrazole-4-carbonyl)thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-(1,5-dimethylpyrazole-4-carbonyl)thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-(1,5-dimethylpyrazole-4-carbonyl)thiomorpholine-3-carboxylic acid is Cc1c(C(=O)N2CCSCC2C(=O)O)cnn1C.
What is the InChIKey of 4-(1,5-dimethylpyrazole-4-carbonyl)thiomorpholine-3-carboxylic acid?
The InChIKey is GKLIOBUDBFRSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-7-8(5-12-13(7)2)10(15)14-3-4-18-6-9(14)11(16)17/h5,9H,3-4,6H2,1-2H3,(H,16,17).
What are the key properties of 4-(1,5-dimethylpyrazole-4-carbonyl)thiomorpholine-3-carboxylic acid?
4-(1,5-dimethylpyrazole-4-carbonyl)thiomorpholine-3-carboxylic acid has a molecular weight of 269.33 g/mol, XLogP of 0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5-dimethylpyrazole-4-carbonyl)thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 78980377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).