1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde

C10H14N2O3S — CID 4961852

IUPAC1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1C=O
InChIInChI=1S/C10H14N2O3S/c1-7-10(5-13)8(2)12(11-7)9-3-4-16(14,15)6-9/h5,9H,3-4,6H2,1-2H3
InChIKeyDSQPOUMYQKHAFR-UHFFFAOYSA-N
MW242.30 g/mol
LogP0.67
Rot. Bonds2

About 1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde

1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde (PubChem CID 4961852) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde
PubChem CID4961852
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1C=O
InChIInChI=1S/C10H14N2O3S/c1-7-10(5-13)8(2)12(11-7)9-3-4-16(14,15)6-9/h5,9H,3-4,6H2,1-2H3
InChIKeyDSQPOUMYQKHAFR-UHFFFAOYSA-N
XLogP0.67
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.67
H-Bond Donors ≤ 50
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 1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde (CID 4961852) is 1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde is Cc1nn(C2CCS(=O)(=O)C2)c(C)c1C=O.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde?
The InChIKey is DSQPOUMYQKHAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-7-10(5-13)8(2)12(11-7)9-3-4-16(14,15)6-9/h5,9H,3-4,6H2,1-2H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde?
1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde has a molecular weight of 242.30 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazole-4-carbaldehyde is sourced from PubChem (CID 4961852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).