3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butanoic acid

C11H18N2O4S — CID 66113467

IUPAC3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butanoic acid
SMILESCC(C)n1ccc(CS(=O)(=O)C(C)CC(=O)O)n1
InChIInChI=1S/C11H18N2O4S/c1-8(2)13-5-4-10(12-13)7-18(16,17)9(3)6-11(14)15/h4-5,8-9H,6-7H2,1-3H3,(H,14,15)
InChIKeyMFSNJIGGCIVKHH-UHFFFAOYSA-N
MW274.34 g/mol
LogP1.24
Rot. Bonds6

About 3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butanoic acid

3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butanoic acid (PubChem CID 66113467) has the molecular formula C11H18N2O4S and a molecular weight of 274.34 g/mol. Its IUPAC name is 3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butanoic acid.

Molecular Properties

Compound Name3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butanoic acid
PubChem CID66113467
Molecular FormulaC11H18N2O4S
Molecular Weight274.34 g/mol
Exact Mass274.10
IUPAC Name3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butanoic acid
SMILESCC(C)n1ccc(CS(=O)(=O)C(C)CC(=O)O)n1
InChIInChI=1S/C11H18N2O4S/c1-8(2)13-5-4-10(12-13)7-18(16,17)9(3)6-11(14)15/h4-5,8-9H,6-7H2,1-3H3,(H,14,15)
InChIKeyMFSNJIGGCIVKHH-UHFFFAOYSA-N
XLogP1.24
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butanoic acid?
The IUPAC name of 3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butanoic acid (CID 66113467) is 3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butanoic acid.
What is the SMILES notation for 3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butanoic acid?
The canonical SMILES for 3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butanoic acid is CC(C)n1ccc(CS(=O)(=O)C(C)CC(=O)O)n1.
What is the InChIKey of 3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butanoic acid?
The InChIKey is MFSNJIGGCIVKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4S/c1-8(2)13-5-4-10(12-13)7-18(16,17)9(3)6-11(14)15/h4-5,8-9H,6-7H2,1-3H3,(H,14,15).
What are the key properties of 3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butanoic acid?
3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butanoic acid has a molecular weight of 274.34 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butanoic acid is sourced from PubChem (CID 66113467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).