2-[1-(3-methylbutyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid

C13H22N2O2S — CID 55071202

IUPAC2-[1-(3-methylbutyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid
SMILESCC(C)CCn1nc(C(C)C)cc1SCC(=O)O
InChIInChI=1S/C13H22N2O2S/c1-9(2)5-6-15-12(18-8-13(16)17)7-11(14-15)10(3)4/h7,9-10H,5-6,8H2,1-4H3,(H,16,17)
InChIKeyVYSAHEAKCIQJBI-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.23
Rot. Bonds7

About 2-[1-(3-methylbutyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid

2-[1-(3-methylbutyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid (PubChem CID 55071202) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-[1-(3-methylbutyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3-methylbutyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid
PubChem CID55071202
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-[1-(3-methylbutyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid
SMILESCC(C)CCn1nc(C(C)C)cc1SCC(=O)O
InChIInChI=1S/C13H22N2O2S/c1-9(2)5-6-15-12(18-8-13(16)17)7-11(14-15)10(3)4/h7,9-10H,5-6,8H2,1-4H3,(H,16,17)
InChIKeyVYSAHEAKCIQJBI-UHFFFAOYSA-N
XLogP3.23
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylbutyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3-methylbutyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid (CID 55071202) is 2-[1-(3-methylbutyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3-methylbutyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3-methylbutyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid is CC(C)CCn1nc(C(C)C)cc1SCC(=O)O.
What is the InChIKey of 2-[1-(3-methylbutyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid?
The InChIKey is VYSAHEAKCIQJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-9(2)5-6-15-12(18-8-13(16)17)7-11(14-15)10(3)4/h7,9-10H,5-6,8H2,1-4H3,(H,16,17).
What are the key properties of 2-[1-(3-methylbutyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid?
2-[1-(3-methylbutyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid has a molecular weight of 270.40 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylbutyl)-3-propan-2-ylpyrazol-5-yl]sulfanylacetic acid is sourced from PubChem (CID 55071202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).