2-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylacetic acid

C8H10N2O3S — CID 47002393

IUPAC2-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylacetic acid
SMILESCc1nn(C)c(SCC(=O)O)c1C=O
InChIInChI=1S/C8H10N2O3S/c1-5-6(3-11)8(10(2)9-5)14-4-7(12)13/h3H,4H2,1-2H3,(H,12,13)
InChIKeyFVQKIBXHZIAYEQ-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.72
Rot. Bonds4

About 2-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylacetic acid

2-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylacetic acid (PubChem CID 47002393) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is 2-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylacetic acid
PubChem CID47002393
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Name2-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylacetic acid
SMILESCc1nn(C)c(SCC(=O)O)c1C=O
InChIInChI=1S/C8H10N2O3S/c1-5-6(3-11)8(10(2)9-5)14-4-7(12)13/h3H,4H2,1-2H3,(H,12,13)
InChIKeyFVQKIBXHZIAYEQ-UHFFFAOYSA-N
XLogP0.72
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.72
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 2-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylacetic acid?
The IUPAC name of 2-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylacetic acid (CID 47002393) is 2-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylacetic acid?
The canonical SMILES for 2-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylacetic acid is Cc1nn(C)c(SCC(=O)O)c1C=O.
What is the InChIKey of 2-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylacetic acid?
The InChIKey is FVQKIBXHZIAYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-5-6(3-11)8(10(2)9-5)14-4-7(12)13/h3H,4H2,1-2H3,(H,12,13).
What are the key properties of 2-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylacetic acid?
2-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylacetic acid has a molecular weight of 214.25 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formyl-1,3-dimethylpyrazol-5-yl)sulfanylacetic acid is sourced from PubChem (CID 47002393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).