2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid

C13H19N3O3S — CID 119210178

IUPAC2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCC(C)n1ccc(C(=O)N2CCSCC2CC(=O)O)n1
InChIInChI=1S/C13H19N3O3S/c1-9(2)16-4-3-11(14-16)13(19)15-5-6-20-8-10(15)7-12(17)18/h3-4,9-10H,5-8H2,1-2H3,(H,17,18)
InChIKeyJJKPFFRSNZYOKB-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.50
Rot. Bonds4

About 2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid

2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid (PubChem CID 119210178) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid
PubChem CID119210178
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid
SMILESCC(C)n1ccc(C(=O)N2CCSCC2CC(=O)O)n1
InChIInChI=1S/C13H19N3O3S/c1-9(2)16-4-3-11(14-16)13(19)15-5-6-20-8-10(15)7-12(17)18/h3-4,9-10H,5-8H2,1-2H3,(H,17,18)
InChIKeyJJKPFFRSNZYOKB-UHFFFAOYSA-N
XLogP1.50
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid (CID 119210178) is 2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid is CC(C)n1ccc(C(=O)N2CCSCC2CC(=O)O)n1.
What is the InChIKey of 2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is JJKPFFRSNZYOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-9(2)16-4-3-11(14-16)13(19)15-5-6-20-8-10(15)7-12(17)18/h3-4,9-10H,5-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid?
2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 297.38 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-propan-2-ylpyrazole-3-carbonyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 119210178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).