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

Name: 3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₁H₁₈N₂O₄S — CID 66113467

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butanoic acid
PubChem CID	66113467
Molecular Formula	C₁₁H₁₈N₂O₄S
Molecular Weight	274.34 g/mol
Exact Mass	274.10
IUPAC Name	3-[(1-propan-2-ylpyrazol-3-yl)methylsulfonyl]butanoic acid
SMILES	CC(C)n1ccc(CS(=O)(=O)C(C)CC(=O)O)n1
InChI	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)
InChIKey	MFSNJIGGCIVKHH-UHFFFAOYSA-N
XLogP	1.24
TPSA	89.26 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	18
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	274.34
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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).

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Sources

PubChem CID 66113467 — identifiers, structure, computed properties (public domain)

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