2-[(4-methylpyrazol-1-yl)methylsulfonyl]acetic acid

C7H10N2O4S — CID 19621762

IUPAC2-[(4-methylpyrazol-1-yl)methylsulfonyl]acetic acid
SMILESCc1cnn(CS(=O)(=O)CC(=O)O)c1
InChIInChI=1S/C7H10N2O4S/c1-6-2-8-9(3-6)5-14(12,13)4-7(10)11/h2-3H,4-5H2,1H3,(H,10,11)
InChIKeyFDHBIYLLJZWUEK-UHFFFAOYSA-N
MW218.23 g/mol
LogP-0.35
Rot. Bonds4

About 2-[(4-methylpyrazol-1-yl)methylsulfonyl]acetic acid

2-[(4-methylpyrazol-1-yl)methylsulfonyl]acetic acid (PubChem CID 19621762) has the molecular formula C7H10N2O4S and a molecular weight of 218.23 g/mol. Its IUPAC name is 2-[(4-methylpyrazol-1-yl)methylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[(4-methylpyrazol-1-yl)methylsulfonyl]acetic acid
PubChem CID19621762
Molecular FormulaC7H10N2O4S
Molecular Weight218.23 g/mol
Exact Mass218.04
IUPAC Name2-[(4-methylpyrazol-1-yl)methylsulfonyl]acetic acid
SMILESCc1cnn(CS(=O)(=O)CC(=O)O)c1
InChIInChI=1S/C7H10N2O4S/c1-6-2-8-9(3-6)5-14(12,13)4-7(10)11/h2-3H,4-5H2,1H3,(H,10,11)
InChIKeyFDHBIYLLJZWUEK-UHFFFAOYSA-N
XLogP-0.35
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.23
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpyrazol-1-yl)methylsulfonyl]acetic acid?
The IUPAC name of 2-[(4-methylpyrazol-1-yl)methylsulfonyl]acetic acid (CID 19621762) is 2-[(4-methylpyrazol-1-yl)methylsulfonyl]acetic acid.
What is the SMILES notation for 2-[(4-methylpyrazol-1-yl)methylsulfonyl]acetic acid?
The canonical SMILES for 2-[(4-methylpyrazol-1-yl)methylsulfonyl]acetic acid is Cc1cnn(CS(=O)(=O)CC(=O)O)c1.
What is the InChIKey of 2-[(4-methylpyrazol-1-yl)methylsulfonyl]acetic acid?
The InChIKey is FDHBIYLLJZWUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O4S/c1-6-2-8-9(3-6)5-14(12,13)4-7(10)11/h2-3H,4-5H2,1H3,(H,10,11).
What are the key properties of 2-[(4-methylpyrazol-1-yl)methylsulfonyl]acetic acid?
2-[(4-methylpyrazol-1-yl)methylsulfonyl]acetic acid has a molecular weight of 218.23 g/mol, XLogP of -0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpyrazol-1-yl)methylsulfonyl]acetic acid is sourced from PubChem (CID 19621762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).