2-(1,1-dioxothiolan-3-yl)pyrazole-3-carbaldehyde

C8H10N2O3S — CID 84734827

IUPAC2-(1,1-dioxothiolan-3-yl)pyrazole-3-carbaldehyde
SMILESO=Cc1ccnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C8H10N2O3S/c11-5-7-1-3-9-10(7)8-2-4-14(12,13)6-8/h1,3,5,8H,2,4,6H2
InChIKeyOGGSHLIZJBVWEU-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.06
Rot. Bonds2

About 2-(1,1-dioxothiolan-3-yl)pyrazole-3-carbaldehyde

2-(1,1-dioxothiolan-3-yl)pyrazole-3-carbaldehyde (PubChem CID 84734827) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)pyrazole-3-carbaldehyde
PubChem CID84734827
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Name2-(1,1-dioxothiolan-3-yl)pyrazole-3-carbaldehyde
SMILESO=Cc1ccnn1C1CCS(=O)(=O)C1
InChIInChI=1S/C8H10N2O3S/c11-5-7-1-3-9-10(7)8-2-4-14(12,13)6-8/h1,3,5,8H,2,4,6H2
InChIKeyOGGSHLIZJBVWEU-UHFFFAOYSA-N
XLogP0.06
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluorocyclohexyl)pyrazole-3-carbaldehyde
CID 84733381
1-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-N-methylmethanamine
CID 105486942
2-[3-(aminomethyl)cyclopentyl]pyrazole-3-carbaldehyde
CID 84733091
3-pyrazol-1-ylthiolane 1,1-dioxide
CID 43531677
1-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-amine
CID 94547847
(E)-N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 75533906
2-cyclopentyl-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)pyrazole-3-carboxamide
CID 71847483
N-(2-cyclopentylpyrazol-3-yl)-1-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide
CID 134700952
N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-5-phenyl-3,6-dihydro-2H-pyridine-1-carboxamide
CID 167967168
N-[2-(1,1-dioxothiolan-3-yl)pyrazol-3-yl]-3-thiophen-3-ylpropanamide
CID 71993648
(3S)-3-(5-phenyltetrazol-1-yl)thiolane 1,1-dioxide
CID 7164310
(3R)-3-(5-phenyltetrazol-1-yl)thiolane 1,1-dioxide
CID 7164309

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)pyrazole-3-carbaldehyde?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)pyrazole-3-carbaldehyde (CID 84734827) is 2-(1,1-dioxothiolan-3-yl)pyrazole-3-carbaldehyde.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)pyrazole-3-carbaldehyde?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)pyrazole-3-carbaldehyde is O=Cc1ccnn1C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)pyrazole-3-carbaldehyde?
The InChIKey is OGGSHLIZJBVWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c11-5-7-1-3-9-10(7)8-2-4-14(12,13)6-8/h1,3,5,8H,2,4,6H2.
What are the key properties of 2-(1,1-dioxothiolan-3-yl)pyrazole-3-carbaldehyde?
2-(1,1-dioxothiolan-3-yl)pyrazole-3-carbaldehyde has a molecular weight of 214.25 g/mol, XLogP of 0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)pyrazole-3-carbaldehyde is sourced from PubChem (CID 84734827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).