4-(1-chloroethyl)-3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole

C12H21ClN2O2S — CID 106730667

IUPAC4-(1-chloroethyl)-3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole
SMILESCc1nn(CCS(=O)(=O)C(C)C)c(C)c1C(C)Cl
InChIInChI=1S/C12H21ClN2O2S/c1-8(2)18(16,17)7-6-15-11(5)12(9(3)13)10(4)14-15/h8-9H,6-7H2,1-5H3
InChIKeyVSSDNYQIMHJZHS-UHFFFAOYSA-N
MW292.83 g/mol
LogP2.62
Rot. Bonds5

About 4-(1-chloroethyl)-3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole

4-(1-chloroethyl)-3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole (PubChem CID 106730667) has the molecular formula C12H21ClN2O2S and a molecular weight of 292.83 g/mol. Its IUPAC name is 4-(1-chloroethyl)-3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole.

Molecular Properties

Compound Name4-(1-chloroethyl)-3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole
PubChem CID106730667
Molecular FormulaC12H21ClN2O2S
Molecular Weight292.83 g/mol
Exact Mass292.10
IUPAC Name4-(1-chloroethyl)-3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole
SMILESCc1nn(CCS(=O)(=O)C(C)C)c(C)c1C(C)Cl
InChIInChI=1S/C12H21ClN2O2S/c1-8(2)18(16,17)7-6-15-11(5)12(9(3)13)10(4)14-15/h8-9H,6-7H2,1-5H3
InChIKeyVSSDNYQIMHJZHS-UHFFFAOYSA-N
XLogP2.62
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.83
LogP ≤ 52.62
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

3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole-4-carboxylic acid
CID 106716858
4-(1-chloroethyl)-3,5-dimethyl-1-(4-methylpentyl)pyrazole
CID 83168709
4-(1-chloroethyl)-1-(3-methoxypropyl)-3,5-dimethylpyrazole
CID 62731648
1-[3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazol-4-yl]butan-2-amine
CID 106720927
1-[3,5-dimethyl-1-(2-propylsulfonylethyl)pyrazol-4-yl]-N-ethylethanamine
CID 106730522
4-(1-chloroethyl)-1-(cyclopropylmethyl)-3,5-dimethylpyrazole
CID 62731294
2-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylpropan-1-amine
CID 79225870
3-[[4-(1-chloroethyl)-3,5-dimethylpyrazol-1-yl]methyl]-1-methylsulfonylpiperidine
CID 79619921
1-[3,5-dimethyl-1-(2-methylsulfonylethyl)pyrazol-4-yl]-N-methylpropan-1-amine
CID 62729735
4-(1-chloroethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]-3,5-dimethylpyrazole
CID 104794815
4-(1-chloroethyl)-3,5-dimethyl-1-propan-2-ylpyrazole
CID 62729832
4-(1-chloropropyl)-1-(2-methoxyethyl)-3,5-dimethylpyrazole
CID 62730924

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloroethyl)-3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole?
The IUPAC name of 4-(1-chloroethyl)-3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole (CID 106730667) is 4-(1-chloroethyl)-3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole.
What is the SMILES notation for 4-(1-chloroethyl)-3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole?
The canonical SMILES for 4-(1-chloroethyl)-3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole is Cc1nn(CCS(=O)(=O)C(C)C)c(C)c1C(C)Cl.
What is the InChIKey of 4-(1-chloroethyl)-3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole?
The InChIKey is VSSDNYQIMHJZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O2S/c1-8(2)18(16,17)7-6-15-11(5)12(9(3)13)10(4)14-15/h8-9H,6-7H2,1-5H3.
What are the key properties of 4-(1-chloroethyl)-3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole?
4-(1-chloroethyl)-3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole has a molecular weight of 292.83 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloroethyl)-3,5-dimethyl-1-(2-propan-2-ylsulfonylethyl)pyrazole is sourced from PubChem (CID 106730667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).