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

C10H16N2O4S — CID 66113019

IUPAC3-[(1-ethylpyrazol-4-yl)methylsulfonyl]butanoic acid
SMILESCCn1cc(CS(=O)(=O)C(C)CC(=O)O)cn1
InChIInChI=1S/C10H16N2O4S/c1-3-12-6-9(5-11-12)7-17(15,16)8(2)4-10(13)14/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)
InChIKeyMBRBSOBXTVFBHR-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.68
Rot. Bonds6

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

3-[(1-ethylpyrazol-4-yl)methylsulfonyl]butanoic acid (PubChem CID 66113019) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is 3-[(1-ethylpyrazol-4-yl)methylsulfonyl]butanoic acid.

Molecular Properties

Compound Name3-[(1-ethylpyrazol-4-yl)methylsulfonyl]butanoic acid
PubChem CID66113019
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name3-[(1-ethylpyrazol-4-yl)methylsulfonyl]butanoic acid
SMILESCCn1cc(CS(=O)(=O)C(C)CC(=O)O)cn1
InChIInChI=1S/C10H16N2O4S/c1-3-12-6-9(5-11-12)7-17(15,16)8(2)4-10(13)14/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)
InChIKeyMBRBSOBXTVFBHR-UHFFFAOYSA-N
XLogP0.68
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1-methylpyrazol-4-yl)methylsulfonyl]butanoic acid
CID 66115922
3-[(1-ethylpyrazol-4-yl)methylsulfonyl]butan-1-amine
CID 81195208
4-(1-ethylpyrazol-4-yl)-4-hydroxy-3-methylbutanoic acid
CID 103570340
4-amino-5-(1-ethylpyrazol-4-yl)pentanoic acid
CID 103570661
1-(1-ethylpyrazol-4-yl)-4-methylpentan-3-one
CID 62126384
2-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-N-propan-2-ylacetamide
CID 166408899
1-(1-ethylpyrazol-4-yl)butan-2-one
CID 62126420
3-[(1-ethylpyrazol-4-yl)methylsulfonyl]-4-fluorobenzoic acid
CID 62127980
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-(1-ethylpyrazol-4-yl)acetamide
CID 166236553
2-amino-2-(1-ethylpyrazol-4-yl)acetic acid
CID 83873853
2-[cyclopropyl-[(1-ethylpyrazol-4-yl)methyl]amino]acetic acid
CID 62125880
1,4-diethylpyrazole;ethane
CID 143641951

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpyrazol-4-yl)methylsulfonyl]butanoic acid?
The IUPAC name of 3-[(1-ethylpyrazol-4-yl)methylsulfonyl]butanoic acid (CID 66113019) is 3-[(1-ethylpyrazol-4-yl)methylsulfonyl]butanoic acid.
What is the SMILES notation for 3-[(1-ethylpyrazol-4-yl)methylsulfonyl]butanoic acid?
The canonical SMILES for 3-[(1-ethylpyrazol-4-yl)methylsulfonyl]butanoic acid is CCn1cc(CS(=O)(=O)C(C)CC(=O)O)cn1.
What is the InChIKey of 3-[(1-ethylpyrazol-4-yl)methylsulfonyl]butanoic acid?
The InChIKey is MBRBSOBXTVFBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-3-12-6-9(5-11-12)7-17(15,16)8(2)4-10(13)14/h5-6,8H,3-4,7H2,1-2H3,(H,13,14).
What are the key properties of 3-[(1-ethylpyrazol-4-yl)methylsulfonyl]butanoic acid?
3-[(1-ethylpyrazol-4-yl)methylsulfonyl]butanoic acid has a molecular weight of 260.31 g/mol, XLogP of 0.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpyrazol-4-yl)methylsulfonyl]butanoic acid is sourced from PubChem (CID 66113019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).