1-(1,1-dioxothiolan-3-yl)-3-(5-ethylthiophen-2-yl)pyrazole-4-carbaldehyde

C14H16N2O3S2 — CID 61333386

IUPAC1-(1,1-dioxothiolan-3-yl)-3-(5-ethylthiophen-2-yl)pyrazole-4-carbaldehyde
SMILESCCc1ccc(-c2nn(C3CCS(=O)(=O)C3)cc2C=O)s1
InChIInChI=1S/C14H16N2O3S2/c1-2-12-3-4-13(20-12)14-10(8-17)7-16(15-14)11-5-6-21(18,19)9-11/h3-4,7-8,11H,2,5-6,9H2,1H3
InChIKeyFSMDCIVSWSFUTR-UHFFFAOYSA-N
MW324.43 g/mol
LogP2.35
Rot. Bonds4

About 1-(1,1-dioxothiolan-3-yl)-3-(5-ethylthiophen-2-yl)pyrazole-4-carbaldehyde

1-(1,1-dioxothiolan-3-yl)-3-(5-ethylthiophen-2-yl)pyrazole-4-carbaldehyde (PubChem CID 61333386) has the molecular formula C14H16N2O3S2 and a molecular weight of 324.43 g/mol. Its IUPAC name is 1-(1,1-dioxothiolan-3-yl)-3-(5-ethylthiophen-2-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-(1,1-dioxothiolan-3-yl)-3-(5-ethylthiophen-2-yl)pyrazole-4-carbaldehyde
PubChem CID61333386
Molecular FormulaC14H16N2O3S2
Molecular Weight324.43 g/mol
Exact Mass324.06
IUPAC Name1-(1,1-dioxothiolan-3-yl)-3-(5-ethylthiophen-2-yl)pyrazole-4-carbaldehyde
SMILESCCc1ccc(-c2nn(C3CCS(=O)(=O)C3)cc2C=O)s1
InChIInChI=1S/C14H16N2O3S2/c1-2-12-3-4-13(20-12)14-10(8-17)7-16(15-14)11-5-6-21(18,19)9-11/h3-4,7-8,11H,2,5-6,9H2,1H3
InChIKeyFSMDCIVSWSFUTR-UHFFFAOYSA-N
XLogP2.35
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-ethylthiophen-2-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-(1,1-dioxothiolan-3-yl)-3-(5-ethylthiophen-2-yl)pyrazole-4-carbaldehyde (CID 61333386) is 1-(1,1-dioxothiolan-3-yl)-3-(5-ethylthiophen-2-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-(1,1-dioxothiolan-3-yl)-3-(5-ethylthiophen-2-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-(1,1-dioxothiolan-3-yl)-3-(5-ethylthiophen-2-yl)pyrazole-4-carbaldehyde is CCc1ccc(-c2nn(C3CCS(=O)(=O)C3)cc2C=O)s1.
What is the InChIKey of 1-(1,1-dioxothiolan-3-yl)-3-(5-ethylthiophen-2-yl)pyrazole-4-carbaldehyde?
The InChIKey is FSMDCIVSWSFUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S2/c1-2-12-3-4-13(20-12)14-10(8-17)7-16(15-14)11-5-6-21(18,19)9-11/h3-4,7-8,11H,2,5-6,9H2,1H3.
What are the key properties of 1-(1,1-dioxothiolan-3-yl)-3-(5-ethylthiophen-2-yl)pyrazole-4-carbaldehyde?
1-(1,1-dioxothiolan-3-yl)-3-(5-ethylthiophen-2-yl)pyrazole-4-carbaldehyde has a molecular weight of 324.43 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dioxothiolan-3-yl)-3-(5-ethylthiophen-2-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 61333386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).