1-methyl-3-(thiolan-3-yl)pyrazole-4-carbaldehyde

C9H12N2OS — CID 82399425

IUPAC1-methyl-3-(thiolan-3-yl)pyrazole-4-carbaldehyde
SMILESCn1cc(C=O)c(C2CCSC2)n1
InChIInChI=1S/C9H12N2OS/c1-11-4-8(5-12)9(10-11)7-2-3-13-6-7/h4-5,7H,2-3,6H2,1H3
InChIKeyPLPFLGAIUGMAAF-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.45
Rot. Bonds2

About 1-methyl-3-(thiolan-3-yl)pyrazole-4-carbaldehyde

1-methyl-3-(thiolan-3-yl)pyrazole-4-carbaldehyde (PubChem CID 82399425) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is 1-methyl-3-(thiolan-3-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1-methyl-3-(thiolan-3-yl)pyrazole-4-carbaldehyde
PubChem CID82399425
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name1-methyl-3-(thiolan-3-yl)pyrazole-4-carbaldehyde
SMILESCn1cc(C=O)c(C2CCSC2)n1
InChIInChI=1S/C9H12N2OS/c1-11-4-8(5-12)9(10-11)7-2-3-13-6-7/h4-5,7H,2-3,6H2,1H3
InChIKeyPLPFLGAIUGMAAF-UHFFFAOYSA-N
XLogP1.45
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.45
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 1-methyl-3-(thiolan-3-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 1-methyl-3-(thiolan-3-yl)pyrazole-4-carbaldehyde (CID 82399425) is 1-methyl-3-(thiolan-3-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1-methyl-3-(thiolan-3-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 1-methyl-3-(thiolan-3-yl)pyrazole-4-carbaldehyde is Cn1cc(C=O)c(C2CCSC2)n1.
What is the InChIKey of 1-methyl-3-(thiolan-3-yl)pyrazole-4-carbaldehyde?
The InChIKey is PLPFLGAIUGMAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-11-4-8(5-12)9(10-11)7-2-3-13-6-7/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 1-methyl-3-(thiolan-3-yl)pyrazole-4-carbaldehyde?
1-methyl-3-(thiolan-3-yl)pyrazole-4-carbaldehyde has a molecular weight of 196.27 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(thiolan-3-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 82399425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).