3,5-diethyl-1-(3-ethylsulfonylpropyl)-4-iodopyrazole

C12H21IN2O2S — CID 82702565

IUPAC3,5-diethyl-1-(3-ethylsulfonylpropyl)-4-iodopyrazole
SMILESCCc1nn(CCCS(=O)(=O)CC)c(CC)c1I
InChIInChI=1S/C12H21IN2O2S/c1-4-10-12(13)11(5-2)15(14-10)8-7-9-18(16,17)6-3/h4-9H2,1-3H3
InChIKeyIBLMWXPDTXYFSQ-UHFFFAOYSA-N
MW384.28 g/mol
LogP2.44
Rot. Bonds7

About 3,5-diethyl-1-(3-ethylsulfonylpropyl)-4-iodopyrazole

3,5-diethyl-1-(3-ethylsulfonylpropyl)-4-iodopyrazole (PubChem CID 82702565) has the molecular formula C12H21IN2O2S and a molecular weight of 384.28 g/mol. Its IUPAC name is 3,5-diethyl-1-(3-ethylsulfonylpropyl)-4-iodopyrazole.

Molecular Properties

Compound Name3,5-diethyl-1-(3-ethylsulfonylpropyl)-4-iodopyrazole
PubChem CID82702565
Molecular FormulaC12H21IN2O2S
Molecular Weight384.28 g/mol
Exact Mass384.04
IUPAC Name3,5-diethyl-1-(3-ethylsulfonylpropyl)-4-iodopyrazole
SMILESCCc1nn(CCCS(=O)(=O)CC)c(CC)c1I
InChIInChI=1S/C12H21IN2O2S/c1-4-10-12(13)11(5-2)15(14-10)8-7-9-18(16,17)6-3/h4-9H2,1-3H3
InChIKeyIBLMWXPDTXYFSQ-UHFFFAOYSA-N
XLogP2.44
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.28
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-diethyl-1-(3-ethylsulfonylpropyl)pyrazol-4-amine
CID 82702521
2-[3,5-diethyl-1-(3-ethylsulfonylpropyl)pyrazol-4-yl]ethanamine
CID 82698599
3,5-diethyl-1-(2-ethylsulfonylethyl)pyrazol-4-amine
CID 82702839
2-[3,5-diethyl-1-(2-ethylsulfonylethyl)pyrazol-4-yl]ethanamine
CID 79224877
1-[3,5-diethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylmethanamine
CID 82697018
1-butyl-3,5-diethylpyrazole-4-sulfonamide
CID 82700722
3,5-diethyl-1-[(4-ethylphenyl)methyl]-4-iodopyrazole
CID 82702248
3,5-diethyl-1-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-4-iodopyrazole
CID 82703265
3,5-diethyl-4-iodo-1-[(1-propan-2-ylpyrazol-3-yl)methyl]pyrazole
CID 82702321
1-[(4-bromophenyl)methyl]-3,5-diethyl-4-iodopyrazole
CID 82702243
5-chloro-3-ethyl-1-(2-ethylsulfonylethyl)-4-methylpyrazole
CID 66014919
1-[3,5-diethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]propan-1-amine
CID 106730624

Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-1-(3-ethylsulfonylpropyl)-4-iodopyrazole?
The IUPAC name of 3,5-diethyl-1-(3-ethylsulfonylpropyl)-4-iodopyrazole (CID 82702565) is 3,5-diethyl-1-(3-ethylsulfonylpropyl)-4-iodopyrazole.
What is the SMILES notation for 3,5-diethyl-1-(3-ethylsulfonylpropyl)-4-iodopyrazole?
The canonical SMILES for 3,5-diethyl-1-(3-ethylsulfonylpropyl)-4-iodopyrazole is CCc1nn(CCCS(=O)(=O)CC)c(CC)c1I.
What is the InChIKey of 3,5-diethyl-1-(3-ethylsulfonylpropyl)-4-iodopyrazole?
The InChIKey is IBLMWXPDTXYFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21IN2O2S/c1-4-10-12(13)11(5-2)15(14-10)8-7-9-18(16,17)6-3/h4-9H2,1-3H3.
What are the key properties of 3,5-diethyl-1-(3-ethylsulfonylpropyl)-4-iodopyrazole?
3,5-diethyl-1-(3-ethylsulfonylpropyl)-4-iodopyrazole has a molecular weight of 384.28 g/mol, XLogP of 2.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-1-(3-ethylsulfonylpropyl)-4-iodopyrazole is sourced from PubChem (CID 82702565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).