5-(4-hydroxybutan-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carbaldehyde

C10H16N2O2S — CID 66137546

IUPAC5-(4-hydroxybutan-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C)c(SC(C)CCO)c1C=O
InChIInChI=1S/C10H16N2O2S/c1-7(4-5-13)15-10-9(6-14)8(2)11-12(10)3/h6-7,13H,4-5H2,1-3H3
InChIKeyHMISKQKJMCNFGN-UHFFFAOYSA-N
MW228.32 g/mol
LogP1.40
Rot. Bonds5

About 5-(4-hydroxybutan-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carbaldehyde

5-(4-hydroxybutan-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carbaldehyde (PubChem CID 66137546) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 5-(4-hydroxybutan-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(4-hydroxybutan-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carbaldehyde
PubChem CID66137546
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name5-(4-hydroxybutan-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C)c(SC(C)CCO)c1C=O
InChIInChI=1S/C10H16N2O2S/c1-7(4-5-13)15-10-9(6-14)8(2)11-12(10)3/h6-7,13H,4-5H2,1-3H3
InChIKeyHMISKQKJMCNFGN-UHFFFAOYSA-N
XLogP1.40
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybutan-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 5-(4-hydroxybutan-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carbaldehyde (CID 66137546) is 5-(4-hydroxybutan-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 5-(4-hydroxybutan-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 5-(4-hydroxybutan-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carbaldehyde is Cc1nn(C)c(SC(C)CCO)c1C=O.
What is the InChIKey of 5-(4-hydroxybutan-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carbaldehyde?
The InChIKey is HMISKQKJMCNFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-7(4-5-13)15-10-9(6-14)8(2)11-12(10)3/h6-7,13H,4-5H2,1-3H3.
What are the key properties of 5-(4-hydroxybutan-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carbaldehyde?
5-(4-hydroxybutan-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carbaldehyde has a molecular weight of 228.32 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybutan-2-ylsulfanyl)-1,3-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 66137546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).