5-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid

C10H16N2O2S — CID 63750949

IUPAC5-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCCCCSc1c(C(=O)O)c(C)nn1C
InChIInChI=1S/C10H16N2O2S/c1-4-5-6-15-9-8(10(13)14)7(2)11-12(9)3/h4-6H2,1-3H3,(H,13,14)
InChIKeyFDYYTODPVKLHFH-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.32
Rot. Bonds5

About 5-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid

5-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid (PubChem CID 63750949) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 5-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid
PubChem CID63750949
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name5-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid
SMILESCCCCSc1c(C(=O)O)c(C)nn1C
InChIInChI=1S/C10H16N2O2S/c1-4-5-6-15-9-8(10(13)14)7(2)11-12(9)3/h4-6H2,1-3H3,(H,13,14)
InChIKeyFDYYTODPVKLHFH-UHFFFAOYSA-N
XLogP2.32
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid?
The IUPAC name of 5-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid (CID 63750949) is 5-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid is CCCCSc1c(C(=O)O)c(C)nn1C.
What is the InChIKey of 5-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid?
The InChIKey is FDYYTODPVKLHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-4-5-6-15-9-8(10(13)14)7(2)11-12(9)3/h4-6H2,1-3H3,(H,13,14).
What are the key properties of 5-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid?
5-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid has a molecular weight of 228.32 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylsulfanyl-1,3-dimethylpyrazole-4-carboxylic acid is sourced from PubChem (CID 63750949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).