3-cycloheptyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde

C15H22N2O3S — CID 104508628

IUPAC3-cycloheptyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(C2CCS(=O)(=O)C2)nc1C1CCCCCC1
InChIInChI=1S/C15H22N2O3S/c18-10-13-9-17(14-7-8-21(19,20)11-14)16-15(13)12-5-3-1-2-4-6-12/h9-10,12,14H,1-8,11H2
InChIKeyJKCGCKLCFLFAPM-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.49
Rot. Bonds3

About 3-cycloheptyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde

3-cycloheptyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde (PubChem CID 104508628) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-cycloheptyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-cycloheptyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde
PubChem CID104508628
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name3-cycloheptyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde
SMILESO=Cc1cn(C2CCS(=O)(=O)C2)nc1C1CCCCCC1
InChIInChI=1S/C15H22N2O3S/c18-10-13-9-17(14-7-8-21(19,20)11-14)16-15(13)12-5-3-1-2-4-6-12/h9-10,12,14H,1-8,11H2
InChIKeyJKCGCKLCFLFAPM-UHFFFAOYSA-N
XLogP2.49
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.49
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

1-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-2-yl)pyrazole-4-carbaldehyde
CID 63992034
1-(1,1-dioxothiolan-3-yl)-3-(5-ethylthiophen-2-yl)pyrazole-4-carbaldehyde
CID 61333386
1-(1,1-dioxothiolan-3-yl)-3-(5-fluoro-2-pyridinyl)pyrazole-4-carbaldehyde
CID 83110901
3-(1,1-dioxothian-4-yl)-1-propylpyrazole-4-carbaldehyde
CID 114798191
1-butyl-3-cyclohexylpyrazole-4-carbaldehyde
CID 61270306
1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-amine
CID 129382111
3-cycloheptyl-1-(4-methylphenyl)pyrazole-4-carbaldehyde
CID 104508632
3-cyclohexyl-1-(3,5-dimethylphenyl)pyrazole-4-carbaldehyde
CID 43805609
5-cyclopentyl-2-(1,1-dioxothiolan-3-yl)-4-methylpyrazol-3-amine
CID 43336829
(3R)-3-(3-iodo-1,2,4-triazol-1-yl)thiolane 1,1-dioxide
CID 97049415
1-(2-bromophenyl)-3-cycloheptylpyrazole-4-carbaldehyde
CID 104508673
3-cyclobutyl-1-cyclopropylpyrazol-4-amine
CID 130067173

Frequently Asked Questions

What is the IUPAC name of 3-cycloheptyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde?
The IUPAC name of 3-cycloheptyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde (CID 104508628) is 3-cycloheptyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-cycloheptyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde?
The canonical SMILES for 3-cycloheptyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde is O=Cc1cn(C2CCS(=O)(=O)C2)nc1C1CCCCCC1.
What is the InChIKey of 3-cycloheptyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde?
The InChIKey is JKCGCKLCFLFAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c18-10-13-9-17(14-7-8-21(19,20)11-14)16-15(13)12-5-3-1-2-4-6-12/h9-10,12,14H,1-8,11H2.
What are the key properties of 3-cycloheptyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde?
3-cycloheptyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde has a molecular weight of 310.42 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyl-1-(1,1-dioxothiolan-3-yl)pyrazole-4-carbaldehyde is sourced from PubChem (CID 104508628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).