3-(2-pyrazol-1-ylethylsulfanyl)butanoic acid

C9H14N2O2S — CID 66138738

IUPAC3-(2-pyrazol-1-ylethylsulfanyl)butanoic acid
SMILESCC(CC(=O)O)SCCn1cccn1
InChIInChI=1S/C9H14N2O2S/c1-8(7-9(12)13)14-6-5-11-4-2-3-10-11/h2-4,8H,5-7H2,1H3,(H,12,13)
InChIKeyFTPPDGGBYMLCFQ-UHFFFAOYSA-N
MW214.29 g/mol
LogP1.48
Rot. Bonds6

About 3-(2-pyrazol-1-ylethylsulfanyl)butanoic acid

3-(2-pyrazol-1-ylethylsulfanyl)butanoic acid (PubChem CID 66138738) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-(2-pyrazol-1-ylethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name3-(2-pyrazol-1-ylethylsulfanyl)butanoic acid
PubChem CID66138738
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name3-(2-pyrazol-1-ylethylsulfanyl)butanoic acid
SMILESCC(CC(=O)O)SCCn1cccn1
InChIInChI=1S/C9H14N2O2S/c1-8(7-9(12)13)14-6-5-11-4-2-3-10-11/h2-4,8H,5-7H2,1H3,(H,12,13)
InChIKeyFTPPDGGBYMLCFQ-UHFFFAOYSA-N
XLogP1.48
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2-pyrazol-1-ylethylsulfanyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-(2-pyrazol-1-ylethylsulfanyl)butanoic acid
CID 105353502
3-(2-pyrazol-1-ylethylsulfanyl)butan-1-amine
CID 66230492
3-(3-imidazol-1-ylpropylsulfanyl)butanoic acid
CID 66137826
(3S)-5-methyl-3-[(3-pyrazol-1-ylpropanoylamino)methyl]hexanoic acid
CID 65493688
2-amino-3-(2-pyrazol-1-ylethylsulfanyl)propanoic acid
CID 61492079
5-(3-pyrazol-1-ylpropanoylamino)hexanoic acid
CID 82854624
3-methyl-N-(3-pyrazol-1-ylpropyl)butanamide
CID 51077805
N-but-3-yn-2-yl-3-pyrazol-1-ylpropanamide
CID 114390009
3-methyl-2-(3-pyrazol-1-ylpropanoylamino)butanoic acid
CID 43211036
2-[[5-propan-2-yl-4-(2-pyrazol-1-ylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 61460794
2-(pyrazol-1-ylmethylsulfanyl)acetic acid
CID 107421560
3-[1-(2-pyrazol-1-ylethyl)piperidin-3-yl]butanoic acid
CID 81046095

Frequently Asked Questions

What is the IUPAC name of 3-(2-pyrazol-1-ylethylsulfanyl)butanoic acid?
The IUPAC name of 3-(2-pyrazol-1-ylethylsulfanyl)butanoic acid (CID 66138738) is 3-(2-pyrazol-1-ylethylsulfanyl)butanoic acid.
What is the SMILES notation for 3-(2-pyrazol-1-ylethylsulfanyl)butanoic acid?
The canonical SMILES for 3-(2-pyrazol-1-ylethylsulfanyl)butanoic acid is CC(CC(=O)O)SCCn1cccn1.
What is the InChIKey of 3-(2-pyrazol-1-ylethylsulfanyl)butanoic acid?
The InChIKey is FTPPDGGBYMLCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-8(7-9(12)13)14-6-5-11-4-2-3-10-11/h2-4,8H,5-7H2,1H3,(H,12,13).
What are the key properties of 3-(2-pyrazol-1-ylethylsulfanyl)butanoic acid?
3-(2-pyrazol-1-ylethylsulfanyl)butanoic acid has a molecular weight of 214.29 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-pyrazol-1-ylethylsulfanyl)butanoic acid is sourced from PubChem (CID 66138738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).