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

C11H17BrN2O2S — CID 103572836

IUPAC3-[bromo-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide
SMILESCCCn1cc(C(Br)C2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C11H17BrN2O2S/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
InChIKeyNMEZAFAHCASUCS-UHFFFAOYSA-N
MW321.24 g/mol
LogP2.16
Rot. Bonds4

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

3-[bromo-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide (PubChem CID 103572836) has the molecular formula C11H17BrN2O2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 3-[bromo-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[bromo-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide
PubChem CID103572836
Molecular FormulaC11H17BrN2O2S
Molecular Weight321.24 g/mol
Exact Mass320.02
IUPAC Name3-[bromo-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide
SMILESCCCn1cc(C(Br)C2CCS(=O)(=O)C2)cn1
InChIInChI=1S/C11H17BrN2O2S/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
InChIKeyNMEZAFAHCASUCS-UHFFFAOYSA-N
XLogP2.16
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[bromo-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,1-dioxothiolan-3-yl)-(1-propylpyrazol-4-yl)methanamine
CID 115336541
3-[chloro-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide
CID 103572835
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
3-[bromo-(3,4-diethoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64904795
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-[bromo-(5-ethylthiophen-2-yl)methyl]thiolane 1,1-dioxide
CID 64903950
3-cyclopropyl-1-(1-propylpyrazol-4-yl)propan-1-ol
CID 106590646
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
1-cyclooctyl-N-methyl-1-(1-propylpyrazol-4-yl)methanamine
CID 80603467

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[bromo-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide (CID 103572836) is 3-[bromo-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[bromo-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[bromo-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide is CCCn1cc(C(Br)C2CCS(=O)(=O)C2)cn1.
What is the InChIKey of 3-[bromo-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide?
The InChIKey is NMEZAFAHCASUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O2S/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-[bromo-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide?
3-[bromo-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide has a molecular weight of 321.24 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(1-propylpyrazol-4-yl)methyl]thiolane 1,1-dioxide is sourced from PubChem (CID 103572836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).