2-methyl-2-(2-pyrazol-1-ylethylsulfonyl)propanoic acid

C9H14N2O4S — CID 81229830

IUPAC2-methyl-2-(2-pyrazol-1-ylethylsulfonyl)propanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)CCn1cccn1
InChIInChI=1S/C9H14N2O4S/c1-9(2,8(12)13)16(14,15)7-6-11-5-3-4-10-11/h3-5H,6-7H2,1-2H3,(H,12,13)
InChIKeyRUYPDRWWJVAXBN-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.16
Rot. Bonds5

About 2-methyl-2-(2-pyrazol-1-ylethylsulfonyl)propanoic acid

2-methyl-2-(2-pyrazol-1-ylethylsulfonyl)propanoic acid (PubChem CID 81229830) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 2-methyl-2-(2-pyrazol-1-ylethylsulfonyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(2-pyrazol-1-ylethylsulfonyl)propanoic acid
PubChem CID81229830
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name2-methyl-2-(2-pyrazol-1-ylethylsulfonyl)propanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)CCn1cccn1
InChIInChI=1S/C9H14N2O4S/c1-9(2,8(12)13)16(14,15)7-6-11-5-3-4-10-11/h3-5H,6-7H2,1-2H3,(H,12,13)
InChIKeyRUYPDRWWJVAXBN-UHFFFAOYSA-N
XLogP0.16
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[ethyl(2-pyrazol-1-ylethyl)amino]-2-methylpropanoic acid
CID 62822178
3-fluoro-4-methyl-5-(2-pyrazol-1-ylethylsulfonyl)benzoic acid
CID 61495016
2-methyl-2-(pyrazol-1-ylmethylsulfanyl)propanoic acid
CID 107421591
2-fluoro-2-methyl-3-pyrazol-1-ylpropanoic acid
CID 84654305
2-methyl-2-[methyl(3-pyrazol-1-ylpropanoyl)amino]propanoic acid
CID 62817737
3-(2-pyrazol-1-ylethylsulfonyl)benzoic acid
CID 61494754
2-methyl-3-(2-pyrazol-1-ylethylsulfonyl)propan-1-ol
CID 111469859
2-hydroxy-2-methyl-3-(2-pyrazol-1-ylethylcarbamoylamino)propanoic acid
CID 66176150
2-methyl-2-[methyl(2-pyrazol-1-ylethylcarbamoyl)amino]propanoic acid
CID 62821667
3,3,3-trifluoro-2-methyl-2-(3-pyrazol-1-ylpropanoylamino)propanoic acid
CID 79795735
tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate
CID 69176267
2-ethyl-2-(methylamino)-5-pyrazol-1-ylpentanoic acid
CID 106806593

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-pyrazol-1-ylethylsulfonyl)propanoic acid?
The IUPAC name of 2-methyl-2-(2-pyrazol-1-ylethylsulfonyl)propanoic acid (CID 81229830) is 2-methyl-2-(2-pyrazol-1-ylethylsulfonyl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(2-pyrazol-1-ylethylsulfonyl)propanoic acid?
The canonical SMILES for 2-methyl-2-(2-pyrazol-1-ylethylsulfonyl)propanoic acid is CC(C)(C(=O)O)S(=O)(=O)CCn1cccn1.
What is the InChIKey of 2-methyl-2-(2-pyrazol-1-ylethylsulfonyl)propanoic acid?
The InChIKey is RUYPDRWWJVAXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-9(2,8(12)13)16(14,15)7-6-11-5-3-4-10-11/h3-5H,6-7H2,1-2H3,(H,12,13).
What are the key properties of 2-methyl-2-(2-pyrazol-1-ylethylsulfonyl)propanoic acid?
2-methyl-2-(2-pyrazol-1-ylethylsulfonyl)propanoic acid has a molecular weight of 246.29 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-pyrazol-1-ylethylsulfonyl)propanoic acid is sourced from PubChem (CID 81229830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).