2-(1-tert-butyl-3-ethylpyrazol-5-yl)sulfanylacetic acid

C11H18N2O2S — CID 62408168

IUPAC2-(1-tert-butyl-3-ethylpyrazol-5-yl)sulfanylacetic acid
SMILESCCc1cc(SCC(=O)O)n(C(C)(C)C)n1
InChIInChI=1S/C11H18N2O2S/c1-5-8-6-9(16-7-10(14)15)13(12-8)11(2,3)4/h6H,5,7H2,1-4H3,(H,14,15)
InChIKeyDIEWOOFYPPGNML-UHFFFAOYSA-N
MW242.34 g/mol
LogP2.38
Rot. Bonds4

About 2-(1-tert-butyl-3-ethylpyrazol-5-yl)sulfanylacetic acid

2-(1-tert-butyl-3-ethylpyrazol-5-yl)sulfanylacetic acid (PubChem CID 62408168) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 2-(1-tert-butyl-3-ethylpyrazol-5-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(1-tert-butyl-3-ethylpyrazol-5-yl)sulfanylacetic acid
PubChem CID62408168
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name2-(1-tert-butyl-3-ethylpyrazol-5-yl)sulfanylacetic acid
SMILESCCc1cc(SCC(=O)O)n(C(C)(C)C)n1
InChIInChI=1S/C11H18N2O2S/c1-5-8-6-9(16-7-10(14)15)13(12-8)11(2,3)4/h6H,5,7H2,1-4H3,(H,14,15)
InChIKeyDIEWOOFYPPGNML-UHFFFAOYSA-N
XLogP2.38
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-tert-butyl-3-(difluoromethyl)pyrazol-5-yl]sulfanylacetic acid
CID 62890520
2-[3-ethyl-1-(2-methylpropyl)pyrazol-5-yl]sulfanylacetic acid
CID 62408753
2-[3-ethyl-1-(2-fluorophenyl)pyrazol-5-yl]sulfanylacetic acid
CID 62408165
2-(1-propan-2-yl-3-propylpyrazol-5-yl)sulfanylacetic acid
CID 62408184
2-[1-(2-methylphenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
CID 62409146
2-(2,5-dimethylpyrazol-3-yl)sulfanylacetic acid
CID 62409331
2-[1-(2-chlorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
CID 62409903
2-[1-(2-fluorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
CID 62407977
2-(3-ethyl-5-methylpyrazol-1-yl)acetic acid
CID 83635686
2-[[5-(3-ethyl-1-methylpyrazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 115392979
2-[1-(2,4-difluorophenyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
CID 62408163
2-[1-(1-cyclopropylethyl)-3-propylpyrazol-5-yl]sulfanylacetic acid
CID 62408757

Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyl-3-ethylpyrazol-5-yl)sulfanylacetic acid?
The IUPAC name of 2-(1-tert-butyl-3-ethylpyrazol-5-yl)sulfanylacetic acid (CID 62408168) is 2-(1-tert-butyl-3-ethylpyrazol-5-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(1-tert-butyl-3-ethylpyrazol-5-yl)sulfanylacetic acid?
The canonical SMILES for 2-(1-tert-butyl-3-ethylpyrazol-5-yl)sulfanylacetic acid is CCc1cc(SCC(=O)O)n(C(C)(C)C)n1.
What is the InChIKey of 2-(1-tert-butyl-3-ethylpyrazol-5-yl)sulfanylacetic acid?
The InChIKey is DIEWOOFYPPGNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-5-8-6-9(16-7-10(14)15)13(12-8)11(2,3)4/h6H,5,7H2,1-4H3,(H,14,15).
What are the key properties of 2-(1-tert-butyl-3-ethylpyrazol-5-yl)sulfanylacetic acid?
2-(1-tert-butyl-3-ethylpyrazol-5-yl)sulfanylacetic acid has a molecular weight of 242.34 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyl-3-ethylpyrazol-5-yl)sulfanylacetic acid is sourced from PubChem (CID 62408168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).