3-[chloro-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide

C11H17ClN2O2S — CID 103572835

IUPAC3-[chloro-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide
SMILESCCCn1cc(C(Cl)C2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C11H17ClN2O2S/c1-2-4-14-7-10(6-13-14)11(12)9-3-5-17(15,16)8-9/h6-7,9,11H,2-5,8H2,1H3
InChIKeyYHVNCQOLMSONOY-UHFFFAOYSA-N
MW276.79 g/mol
LogP2.01
Rot. Bonds4

About 3-[chloro-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide

3-[chloro-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide (PubChem CID 103572835) has the molecular formula C11H17ClN2O2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 3-[chloro-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[chloro-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide
PubChem CID103572835
Molecular FormulaC11H17ClN2O2S
Molecular Weight276.79 g/mol
Exact Mass276.07
IUPAC Name3-[chloro-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide
SMILESCCCn1cc(C(Cl)C2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C11H17ClN2O2S/c1-2-4-14-7-10(6-13-14)11(12)9-3-5-17(15,16)8-9/h6-7,9,11H,2-5,8H2,1H3
InChIKeyYHVNCQOLMSONOY-UHFFFAOYSA-N
XLogP2.01
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,1-dioxothiolan-3-yl)-(1-propylpyrazol-4-yl)methanamine
CID 115336541
3-[bromo-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide
CID 103572836
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-(1-propylpyrazol-4-yl)ethane-1,2-diamine
CID 103571747
cycloheptyl-(1-propylpyrazol-4-yl)methanol
CID 65398920
methanol;4-propan-2-yl-1-propylpyrazole
CID 164911743
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-ethylpyrazol-4-yl)ethanamine
CID 115336818
3-cyclopropyl-1-(1-propylpyrazol-4-yl)propan-1-ol
CID 106590646
3-[chloro-(3-propan-2-ylimidazol-4-yl)methyl]thiolane 1,1-dioxide
CID 66130328
cyclohex-3-en-1-yl-(1-propylpyrazol-4-yl)methanol
CID 63901804
1-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 115336880
4-(3-chloro-3-cyclopropylpropyl)-1-propylpyrazole
CID 64508215
3-[chloro-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide
CID 106818210

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[chloro-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide (CID 103572835) is 3-[chloro-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[chloro-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[chloro-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide is CCCn1cc(C(Cl)C2CCS(=O)(=O)C2)cn1.
What is the InChIKey of 3-[chloro-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide?
The InChIKey is YHVNCQOLMSONOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O2S/c1-2-4-14-7-10(6-13-14)11(12)9-3-5-17(15,16)8-9/h6-7,9,11H,2-5,8H2,1H3.
What are the key properties of 3-[chloro-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide?
3-[chloro-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide has a molecular weight of 276.79 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 103572835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).