3-iodo-4-methyl-1-(2-propan-2-ylsulfonylethyl)pyrazole

C9H15IN2O2S — CID 106735199

IUPAC3-iodo-4-methyl-1-(2-propan-2-ylsulfonylethyl)pyrazole
SMILESCc1cn(CCS(=O)(=O)C(C)C)nc1I
InChIInChI=1S/C9H15IN2O2S/c1-7(2)15(13,14)5-4-12-6-8(3)9(10)11-12/h6-7H,4-5H2,1-3H3
InChIKeyWLWKTQDTESJQRU-UHFFFAOYSA-N
MW342.20 g/mol
LogP1.62
Rot. Bonds4

About 3-iodo-4-methyl-1-(2-propan-2-ylsulfonylethyl)pyrazole

3-iodo-4-methyl-1-(2-propan-2-ylsulfonylethyl)pyrazole (PubChem CID 106735199) has the molecular formula C9H15IN2O2S and a molecular weight of 342.20 g/mol. Its IUPAC name is 3-iodo-4-methyl-1-(2-propan-2-ylsulfonylethyl)pyrazole.

Molecular Properties

Compound Name3-iodo-4-methyl-1-(2-propan-2-ylsulfonylethyl)pyrazole
PubChem CID106735199
Molecular FormulaC9H15IN2O2S
Molecular Weight342.20 g/mol
Exact Mass341.99
IUPAC Name3-iodo-4-methyl-1-(2-propan-2-ylsulfonylethyl)pyrazole
SMILESCc1cn(CCS(=O)(=O)C(C)C)nc1I
InChIInChI=1S/C9H15IN2O2S/c1-7(2)15(13,14)5-4-12-6-8(3)9(10)11-12/h6-7H,4-5H2,1-3H3
InChIKeyWLWKTQDTESJQRU-UHFFFAOYSA-N
XLogP1.62
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 51.62
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

1-(2-fluoroethyl)-3-iodo-4-methylpyrazole
CID 80696922
5-iodo-4-methyl-1-(2-propan-2-ylsulfonylethyl)pyridin-2-one
CID 106735157
3-iodo-4-methyl-1-(3,3,3-trifluoropropyl)pyrazole
CID 79787094
1-(2-propan-2-ylsulfonylethyl)pyrazole-4-sulfonyl chloride
CID 106728488
[1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]methanamine
CID 106729373
4-nitro-1-(2-propan-2-ylsulfonylethyl)pyrazole-3-carboxylic acid
CID 107345617
N-methyl-1-[1-(2-propan-2-ylsulfonylethyl)-1,2,4-triazol-3-yl]methanamine
CID 106732104
1-[1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]propan-1-ol
CID 106730648
4-(1-chloropropyl)-1-(2-propan-2-ylsulfonylethyl)pyrazole
CID 106730682
2-(3-iodo-4-methylpyrazol-1-yl)acetic acid
CID 79787345
N-[[1-(2-propan-2-ylsulfonylethyl)triazol-4-yl]methyl]propan-2-amine
CID 106734742
4-bromo-1-(2-tert-butylsulfonylethyl)-3-iodopyrazole
CID 106735149

Frequently Asked Questions

What is the IUPAC name of 3-iodo-4-methyl-1-(2-propan-2-ylsulfonylethyl)pyrazole?
The IUPAC name of 3-iodo-4-methyl-1-(2-propan-2-ylsulfonylethyl)pyrazole (CID 106735199) is 3-iodo-4-methyl-1-(2-propan-2-ylsulfonylethyl)pyrazole.
What is the SMILES notation for 3-iodo-4-methyl-1-(2-propan-2-ylsulfonylethyl)pyrazole?
The canonical SMILES for 3-iodo-4-methyl-1-(2-propan-2-ylsulfonylethyl)pyrazole is Cc1cn(CCS(=O)(=O)C(C)C)nc1I.
What is the InChIKey of 3-iodo-4-methyl-1-(2-propan-2-ylsulfonylethyl)pyrazole?
The InChIKey is WLWKTQDTESJQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15IN2O2S/c1-7(2)15(13,14)5-4-12-6-8(3)9(10)11-12/h6-7H,4-5H2,1-3H3.
What are the key properties of 3-iodo-4-methyl-1-(2-propan-2-ylsulfonylethyl)pyrazole?
3-iodo-4-methyl-1-(2-propan-2-ylsulfonylethyl)pyrazole has a molecular weight of 342.20 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-4-methyl-1-(2-propan-2-ylsulfonylethyl)pyrazole is sourced from PubChem (CID 106735199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).