4-methylsulfonyl-1-[3-(oxiran-2-yl)propyl]pyrazole

C9H14N2O3S — CID 165481225

IUPAC4-methylsulfonyl-1-[3-(oxiran-2-yl)propyl]pyrazole
SMILESCS(=O)(=O)c1cnn(CCCC2CO2)c1
InChIInChI=1S/C9H14N2O3S/c1-15(12,13)9-5-10-11(6-9)4-2-3-8-7-14-8/h5-6,8H,2-4,7H2,1H3
InChIKeyFMVBIDRWUHGYAK-UHFFFAOYSA-N
MW230.29 g/mol
LogP0.47
Rot. Bonds5

About 4-methylsulfonyl-1-[3-(oxiran-2-yl)propyl]pyrazole

4-methylsulfonyl-1-[3-(oxiran-2-yl)propyl]pyrazole (PubChem CID 165481225) has the molecular formula C9H14N2O3S and a molecular weight of 230.29 g/mol. Its IUPAC name is 4-methylsulfonyl-1-[3-(oxiran-2-yl)propyl]pyrazole.

Molecular Properties

Compound Name4-methylsulfonyl-1-[3-(oxiran-2-yl)propyl]pyrazole
PubChem CID165481225
Molecular FormulaC9H14N2O3S
Molecular Weight230.29 g/mol
Exact Mass230.07
IUPAC Name4-methylsulfonyl-1-[3-(oxiran-2-yl)propyl]pyrazole
SMILESCS(=O)(=O)c1cnn(CCCC2CO2)c1
InChIInChI=1S/C9H14N2O3S/c1-15(12,13)9-5-10-11(6-9)4-2-3-8-7-14-8/h5-6,8H,2-4,7H2,1H3
InChIKeyFMVBIDRWUHGYAK-UHFFFAOYSA-N
XLogP0.47
TPSA64.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.29
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-1-[3-(oxiran-2-yl)propyl]pyrazole?
The IUPAC name of 4-methylsulfonyl-1-[3-(oxiran-2-yl)propyl]pyrazole (CID 165481225) is 4-methylsulfonyl-1-[3-(oxiran-2-yl)propyl]pyrazole.
What is the SMILES notation for 4-methylsulfonyl-1-[3-(oxiran-2-yl)propyl]pyrazole?
The canonical SMILES for 4-methylsulfonyl-1-[3-(oxiran-2-yl)propyl]pyrazole is CS(=O)(=O)c1cnn(CCCC2CO2)c1.
What is the InChIKey of 4-methylsulfonyl-1-[3-(oxiran-2-yl)propyl]pyrazole?
The InChIKey is FMVBIDRWUHGYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3S/c1-15(12,13)9-5-10-11(6-9)4-2-3-8-7-14-8/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 4-methylsulfonyl-1-[3-(oxiran-2-yl)propyl]pyrazole?
4-methylsulfonyl-1-[3-(oxiran-2-yl)propyl]pyrazole has a molecular weight of 230.29 g/mol, XLogP of 0.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-1-[3-(oxiran-2-yl)propyl]pyrazole is sourced from PubChem (CID 165481225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).