1-methyl-5-(oxan-3-ylsulfonylmethyl)-3-(trifluoromethyl)pyrazole

C11H15F3N2O3S — CID 146106601

IUPAC1-methyl-5-(oxan-3-ylsulfonylmethyl)-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)cc1CS(=O)(=O)C1CCCOC1
InChIInChI=1S/C11H15F3N2O3S/c1-16-8(5-10(15-16)11(12,13)14)7-20(17,18)9-3-2-4-19-6-9/h5,9H,2-4,6-7H2,1H3
InChIKeyUNZPPCHDOBVJFA-UHFFFAOYSA-N
MW312.31 g/mol
LogP1.53
Rot. Bonds3

About 1-methyl-5-(oxan-3-ylsulfonylmethyl)-3-(trifluoromethyl)pyrazole

1-methyl-5-(oxan-3-ylsulfonylmethyl)-3-(trifluoromethyl)pyrazole (PubChem CID 146106601) has the molecular formula C11H15F3N2O3S and a molecular weight of 312.31 g/mol. Its IUPAC name is 1-methyl-5-(oxan-3-ylsulfonylmethyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-methyl-5-(oxan-3-ylsulfonylmethyl)-3-(trifluoromethyl)pyrazole
PubChem CID146106601
Molecular FormulaC11H15F3N2O3S
Molecular Weight312.31 g/mol
Exact Mass312.08
IUPAC Name1-methyl-5-(oxan-3-ylsulfonylmethyl)-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)cc1CS(=O)(=O)C1CCCOC1
InChIInChI=1S/C11H15F3N2O3S/c1-16-8(5-10(15-16)11(12,13)14)7-20(17,18)9-3-2-4-19-6-9/h5,9H,2-4,6-7H2,1H3
InChIKeyUNZPPCHDOBVJFA-UHFFFAOYSA-N
XLogP1.53
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(oxan-3-ylsulfonylmethyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-methyl-5-(oxan-3-ylsulfonylmethyl)-3-(trifluoromethyl)pyrazole (CID 146106601) is 1-methyl-5-(oxan-3-ylsulfonylmethyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-methyl-5-(oxan-3-ylsulfonylmethyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-methyl-5-(oxan-3-ylsulfonylmethyl)-3-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)F)cc1CS(=O)(=O)C1CCCOC1.
What is the InChIKey of 1-methyl-5-(oxan-3-ylsulfonylmethyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is UNZPPCHDOBVJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3S/c1-16-8(5-10(15-16)11(12,13)14)7-20(17,18)9-3-2-4-19-6-9/h5,9H,2-4,6-7H2,1H3.
What are the key properties of 1-methyl-5-(oxan-3-ylsulfonylmethyl)-3-(trifluoromethyl)pyrazole?
1-methyl-5-(oxan-3-ylsulfonylmethyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 312.31 g/mol, XLogP of 1.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(oxan-3-ylsulfonylmethyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 146106601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).