3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]butanoic acid

C13H20N2O2S — CID 66135793

IUPAC3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1ccn(C2CCCC2)n1
InChIInChI=1S/C13H20N2O2S/c1-10(8-13(16)17)18-9-11-6-7-15(14-11)12-4-2-3-5-12/h6-7,10,12H,2-5,8-9H2,1H3,(H,16,17)
InChIKeyXJUBYXKELUMGEO-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.09
Rot. Bonds6

About 3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]butanoic acid

3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]butanoic acid (PubChem CID 66135793) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]butanoic acid
PubChem CID66135793
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]butanoic acid
SMILESCC(CC(=O)O)SCc1ccn(C2CCCC2)n1
InChIInChI=1S/C13H20N2O2S/c1-10(8-13(16)17)18-9-11-6-7-15(14-11)12-4-2-3-5-12/h6-7,10,12H,2-5,8-9H2,1H3,(H,16,17)
InChIKeyXJUBYXKELUMGEO-UHFFFAOYSA-N
XLogP3.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]butan-1-ol
CID 66138390
2-[(1-cyclopentylpyrazol-3-yl)methyl]-4-methylpentanoic acid
CID 64785587
1-[(1-cyclohexylpyrazol-3-yl)methylsulfanyl]propan-2-amine
CID 66217471
4-amino-1-(1-cyclopentylpyrazol-3-yl)pentan-2-one
CID 116556039
4-(1-cyclohexylpyrazol-3-yl)-3-methylbutan-2-one
CID 64784583
2-(1-cyclopentylpyrazol-3-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
CID 114977358
2-[(1-cyclohexylpyrazol-3-yl)methylsulfonyl]propanoic acid
CID 64801326
3-[(1-cyclopentylpyrazol-3-yl)methyl-methylamino]propanoic acid
CID 64785385
2-[(1-cyclopentylpyrazol-3-yl)methylsulfinyl]-3-methylbutanoic acid
CID 105355745
2-[(1-cyclopentylpyrazol-3-yl)methylsulfonyl]-3-methylbutanoic acid
CID 105354630
1-[4-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]phenyl]ethanone
CID 64776982
1-(1-cyclopentylpyrazol-3-yl)-3-methylsulfanylpropan-2-one
CID 64784318

Frequently Asked Questions

What is the IUPAC name of 3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]butanoic acid (CID 66135793) is 3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]butanoic acid is CC(CC(=O)O)SCc1ccn(C2CCCC2)n1.
What is the InChIKey of 3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]butanoic acid?
The InChIKey is XJUBYXKELUMGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-10(8-13(16)17)18-9-11-6-7-15(14-11)12-4-2-3-5-12/h6-7,10,12H,2-5,8-9H2,1H3,(H,16,17).
What are the key properties of 3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]butanoic acid?
3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]butanoic acid has a molecular weight of 268.38 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-cyclopentylpyrazol-3-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 66135793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).