2-[4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid

C16H23N3O4S — CID 120520554

IUPAC2-[4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESCc1c(C(=O)N2CCSCC2CC(=O)O)cnn1C1CCOCC1
InChIInChI=1S/C16H23N3O4S/c1-11-14(9-17-19(11)12-2-5-23-6-3-12)16(22)18-4-7-24-10-13(18)8-15(20)21/h9,12-13H,2-8,10H2,1H3,(H,20,21)
InChIKeyDTFRGZNKSXEKFI-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.58
Rot. Bonds4

About 2-[4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid

2-[4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid (PubChem CID 120520554) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is 2-[4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
PubChem CID120520554
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Name2-[4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid
SMILESCc1c(C(=O)N2CCSCC2CC(=O)O)cnn1C1CCOCC1
InChIInChI=1S/C16H23N3O4S/c1-11-14(9-17-19(11)12-2-5-23-6-3-12)16(22)18-4-7-24-10-13(18)8-15(20)21/h9,12-13H,2-8,10H2,1H3,(H,20,21)
InChIKeyDTFRGZNKSXEKFI-UHFFFAOYSA-N
XLogP1.58
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid (CID 120520554) is 2-[4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid is Cc1c(C(=O)N2CCSCC2CC(=O)O)cnn1C1CCOCC1.
What is the InChIKey of 2-[4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is DTFRGZNKSXEKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-11-14(9-17-19(11)12-2-5-23-6-3-12)16(22)18-4-7-24-10-13(18)8-15(20)21/h9,12-13H,2-8,10H2,1H3,(H,20,21).
What are the key properties of 2-[4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid?
2-[4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 353.44 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-methyl-1-(oxan-4-yl)pyrazole-4-carbonyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 120520554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).