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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Ethyl-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 3157461
5-chloro-1-(1,1-dioxidotetrahydrothien-3-yl)-3-methyl-1H-pyrazole-4-carbaldehyde
CID 3482949
3,5-Dimethyl-1-propyl-1H-pyrazole-4-carbaldehyde
CID 6486756
1-Isopropyl-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
CID 5230052
(3-(ethylsulfonyl)azetidin-1-yl)(1,3,5-trimethyl-1H-pyrazol-4-yl)methanone
CID 91625517
(4aS*,7aR*)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-4-propyloctahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70712134
1-[3,5-Dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 55242331
1-[1-(1,1-Dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63753509
1-[3,5-Dimethyl-1-(3-methylsulfonylpropyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 63753510
1-[1-(3-Ethylsulfonylpropyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
CID 65096869
1-[1-(2-Ethylsulfonylethyl)-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroethanone
CID 106730488
1-[3,5-Dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]-2,2,2-trifluoroethanone
CID 106730489

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).