2-[(1-cyclohexylpyrazol-3-yl)methylsulfonyl]propanoic acid

C13H20N2O4S — CID 64801326

IUPAC2-[(1-cyclohexylpyrazol-3-yl)methylsulfonyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Cc1ccn(C2CCCCC2)n1
InChIInChI=1S/C13H20N2O4S/c1-10(13(16)17)20(18,19)9-11-7-8-15(14-11)12-5-3-2-4-6-12/h7-8,10,12H,2-6,9H2,1H3,(H,16,17)
InChIKeyHOSAIJZANXFQMA-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.78
Rot. Bonds5

About 2-[(1-cyclohexylpyrazol-3-yl)methylsulfonyl]propanoic acid

2-[(1-cyclohexylpyrazol-3-yl)methylsulfonyl]propanoic acid (PubChem CID 64801326) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[(1-cyclohexylpyrazol-3-yl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name2-[(1-cyclohexylpyrazol-3-yl)methylsulfonyl]propanoic acid
PubChem CID64801326
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name2-[(1-cyclohexylpyrazol-3-yl)methylsulfonyl]propanoic acid
SMILESCC(C(=O)O)S(=O)(=O)Cc1ccn(C2CCCCC2)n1
InChIInChI=1S/C13H20N2O4S/c1-10(13(16)17)20(18,19)9-11-7-8-15(14-11)12-5-3-2-4-6-12/h7-8,10,12H,2-6,9H2,1H3,(H,16,17)
InChIKeyHOSAIJZANXFQMA-UHFFFAOYSA-N
XLogP1.78
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]-3-methylbutanoic acid
CID 105354630
3-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]butan-1-amine
CID 81195056
1-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]propan-2-amine
CID 81190022
(2S)-2-amino-3-(1-cyclohexylpyrazol-3-yl)propanoic acid
CID 106702721
4-(1-cyclohexylpyrazol-3-yl)-3-methylbutan-2-one
CID 64784583
2-[(1-cyclopentylpyrazol-3-yl)methyl]-4-methylpentanoic acid
CID 64785587
4-(1-cyclohexylpyrazol-3-yl)butan-2-one
CID 64783426
3-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]propanoic acid
CID 64801507
2-[(1-cyclopentylpyrazol-3-yl)methylsulfinyl]-3-methylbutanoic acid
CID 105355745
1-(1-cyclohexylpyrazol-3-yl)butan-2-one
CID 64784110
1-cyclohexyl-3-ethylpyrazole
CID 66014335
3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]butanoic acid
CID 66135793

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclohexylpyrazol-3-yl)methylsulfonyl]propanoic acid?
The IUPAC name of 2-[(1-cyclohexylpyrazol-3-yl)methylsulfonyl]propanoic acid (CID 64801326) is 2-[(1-cyclohexylpyrazol-3-yl)methylsulfonyl]propanoic acid.
What is the SMILES notation for 2-[(1-cyclohexylpyrazol-3-yl)methylsulfonyl]propanoic acid?
The canonical SMILES for 2-[(1-cyclohexylpyrazol-3-yl)methylsulfonyl]propanoic acid is CC(C(=O)O)S(=O)(=O)Cc1ccn(C2CCCCC2)n1.
What is the InChIKey of 2-[(1-cyclohexylpyrazol-3-yl)methylsulfonyl]propanoic acid?
The InChIKey is HOSAIJZANXFQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-10(13(16)17)20(18,19)9-11-7-8-15(14-11)12-5-3-2-4-6-12/h7-8,10,12H,2-6,9H2,1H3,(H,16,17).
What are the key properties of 2-[(1-cyclohexylpyrazol-3-yl)methylsulfonyl]propanoic acid?
2-[(1-cyclohexylpyrazol-3-yl)methylsulfonyl]propanoic acid has a molecular weight of 300.38 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclohexylpyrazol-3-yl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 64801326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).