2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzaldehyde

C12H12N2OS — CID 63803227

IUPAC2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzaldehyde
SMILESCc1cc(Sc2ccccc2C=O)n(C)n1
InChIInChI=1S/C12H12N2OS/c1-9-7-12(14(2)13-9)16-11-6-4-3-5-10(11)8-15/h3-8H,1-2H3
InChIKeyKIDSYTVOFOAZKL-UHFFFAOYSA-N
MW232.31 g/mol
LogP2.69
Rot. Bonds3

About 2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzaldehyde

2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzaldehyde (PubChem CID 63803227) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzaldehyde.

Molecular Properties

Compound Name2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzaldehyde
PubChem CID63803227
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzaldehyde
SMILESCc1cc(Sc2ccccc2C=O)n(C)n1
InChIInChI=1S/C12H12N2OS/c1-9-7-12(14(2)13-9)16-11-6-4-3-5-10(11)8-15/h3-8H,1-2H3
InChIKeyKIDSYTVOFOAZKL-UHFFFAOYSA-N
XLogP2.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,5-dimethylpyrazol-3-yl)sulfanylbenzaldehyde?
The IUPAC name of 2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzaldehyde (CID 63803227) is 2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzaldehyde.
What is the SMILES notation for 2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzaldehyde?
The canonical SMILES for 2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzaldehyde is Cc1cc(Sc2ccccc2C=O)n(C)n1.
What is the InChIKey of 2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzaldehyde?
The InChIKey is KIDSYTVOFOAZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-9-7-12(14(2)13-9)16-11-6-4-3-5-10(11)8-15/h3-8H,1-2H3.
What are the key properties of 2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzaldehyde?
2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzaldehyde has a molecular weight of 232.31 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrazol-3-yl)sulfanylbenzaldehyde is sourced from PubChem (CID 63803227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).