3-[(1-methylpyrazol-4-yl)methylsulfonyl]butanoic acid

C9H14N2O4S — CID 66115922

IUPAC3-[(1-methylpyrazol-4-yl)methylsulfonyl]butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)Cc1cnn(C)c1
InChIInChI=1S/C9H14N2O4S/c1-7(3-9(12)13)16(14,15)6-8-4-10-11(2)5-8/h4-5,7H,3,6H2,1-2H3,(H,12,13)
InChIKeyNEGYZSXJOJQKFQ-UHFFFAOYSA-N
MW246.29 g/mol
LogP0.20
Rot. Bonds5

About 3-[(1-methylpyrazol-4-yl)methylsulfonyl]butanoic acid

3-[(1-methylpyrazol-4-yl)methylsulfonyl]butanoic acid (PubChem CID 66115922) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is 3-[(1-methylpyrazol-4-yl)methylsulfonyl]butanoic acid.

Molecular Properties

Compound Name3-[(1-methylpyrazol-4-yl)methylsulfonyl]butanoic acid
PubChem CID66115922
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name3-[(1-methylpyrazol-4-yl)methylsulfonyl]butanoic acid
SMILESCC(CC(=O)O)S(=O)(=O)Cc1cnn(C)c1
InChIInChI=1S/C9H14N2O4S/c1-7(3-9(12)13)16(14,15)6-8-4-10-11(2)5-8/h4-5,7H,3,6H2,1-2H3,(H,12,13)
InChIKeyNEGYZSXJOJQKFQ-UHFFFAOYSA-N
XLogP0.20
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 ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-ethylpyrazol-4-yl)methylsulfonyl]butanoic acid
CID 66113019
3-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 80689431
2-[(1-methylpyrazol-4-yl)methylsulfamoyl]propanoic acid
CID 61457890
3-amino-4-[(1-methylpyrazol-4-yl)methylamino]-4-oxobutanoic acid
CID 64895759
4-amino-1-(1-methylpyrazol-4-yl)pentan-2-one
CID 116555966
(3R)-3-amino-3-(1-methylpyrazol-4-yl)propanoic acid
CID 28600208
2-(1-methylpyrazol-4-yl)-N-propan-2-ylacetamide
CID 130716283
2-methyl-3-[(1-methylpyrazol-4-yl)methylsulfonyl]propan-1-amine
CID 81202080
2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]acetic acid
CID 103002757
2-amino-3-(1-methylpyrazol-4-yl)propanoic acid;hydrochloride
CID 156589324
3-methyl-2-[(1-methylpyrazol-4-yl)methyl]butanoic acid
CID 62126220
2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]propanoic acid
CID 80689022

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrazol-4-yl)methylsulfonyl]butanoic acid?
The IUPAC name of 3-[(1-methylpyrazol-4-yl)methylsulfonyl]butanoic acid (CID 66115922) is 3-[(1-methylpyrazol-4-yl)methylsulfonyl]butanoic acid.
What is the SMILES notation for 3-[(1-methylpyrazol-4-yl)methylsulfonyl]butanoic acid?
The canonical SMILES for 3-[(1-methylpyrazol-4-yl)methylsulfonyl]butanoic acid is CC(CC(=O)O)S(=O)(=O)Cc1cnn(C)c1.
What is the InChIKey of 3-[(1-methylpyrazol-4-yl)methylsulfonyl]butanoic acid?
The InChIKey is NEGYZSXJOJQKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-7(3-9(12)13)16(14,15)6-8-4-10-11(2)5-8/h4-5,7H,3,6H2,1-2H3,(H,12,13).
What are the key properties of 3-[(1-methylpyrazol-4-yl)methylsulfonyl]butanoic acid?
3-[(1-methylpyrazol-4-yl)methylsulfonyl]butanoic acid has a molecular weight of 246.29 g/mol, XLogP of 0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrazol-4-yl)methylsulfonyl]butanoic acid is sourced from PubChem (CID 66115922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).