2-[1-(3-methylbutyl)pyrazol-4-yl]-2-thiomorpholin-4-ylacetic acid

C14H23N3O2S — CID 72851539

IUPAC2-[1-(3-methylbutyl)pyrazol-4-yl]-2-thiomorpholin-4-ylacetic acid
SMILESCC(C)CCn1cc(C(C(=O)O)N2CCSCC2)cn1
InChIInChI=1S/C14H23N3O2S/c1-11(2)3-4-17-10-12(9-15-17)13(14(18)19)16-5-7-20-8-6-16/h9-11,13H,3-8H2,1-2H3,(H,18,19)
InChIKeyUULIIVUEDXEFJG-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.10
Rot. Bonds6

About 2-[1-(3-methylbutyl)pyrazol-4-yl]-2-thiomorpholin-4-ylacetic acid

2-[1-(3-methylbutyl)pyrazol-4-yl]-2-thiomorpholin-4-ylacetic acid (PubChem CID 72851539) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-[1-(3-methylbutyl)pyrazol-4-yl]-2-thiomorpholin-4-ylacetic acid.

Molecular Properties

Compound Name2-[1-(3-methylbutyl)pyrazol-4-yl]-2-thiomorpholin-4-ylacetic acid
PubChem CID72851539
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name2-[1-(3-methylbutyl)pyrazol-4-yl]-2-thiomorpholin-4-ylacetic acid
SMILESCC(C)CCn1cc(C(C(=O)O)N2CCSCC2)cn1
InChIInChI=1S/C14H23N3O2S/c1-11(2)3-4-17-10-12(9-15-17)13(14(18)19)16-5-7-20-8-6-16/h9-11,13H,3-8H2,1-2H3,(H,18,19)
InChIKeyUULIIVUEDXEFJG-UHFFFAOYSA-N
XLogP2.10
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylbutyl)pyrazol-4-yl]-2-thiomorpholin-4-ylacetic acid?
The IUPAC name of 2-[1-(3-methylbutyl)pyrazol-4-yl]-2-thiomorpholin-4-ylacetic acid (CID 72851539) is 2-[1-(3-methylbutyl)pyrazol-4-yl]-2-thiomorpholin-4-ylacetic acid.
What is the SMILES notation for 2-[1-(3-methylbutyl)pyrazol-4-yl]-2-thiomorpholin-4-ylacetic acid?
The canonical SMILES for 2-[1-(3-methylbutyl)pyrazol-4-yl]-2-thiomorpholin-4-ylacetic acid is CC(C)CCn1cc(C(C(=O)O)N2CCSCC2)cn1.
What is the InChIKey of 2-[1-(3-methylbutyl)pyrazol-4-yl]-2-thiomorpholin-4-ylacetic acid?
The InChIKey is UULIIVUEDXEFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-11(2)3-4-17-10-12(9-15-17)13(14(18)19)16-5-7-20-8-6-16/h9-11,13H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-(3-methylbutyl)pyrazol-4-yl]-2-thiomorpholin-4-ylacetic acid?
2-[1-(3-methylbutyl)pyrazol-4-yl]-2-thiomorpholin-4-ylacetic acid has a molecular weight of 297.42 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylbutyl)pyrazol-4-yl]-2-thiomorpholin-4-ylacetic acid is sourced from PubChem (CID 72851539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).