3-cyclopropyl-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole

C20H23F3N2O3S — CID 118434332

IUPAC3-cyclopropyl-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
SMILESCn1nc(C2CC2)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C20H23F3N2O3S/c1-19(29(26,27)15-5-3-4-14(10-15)20(21,22)23)8-9-28-18(12-19)17-11-16(13-6-7-13)24-25(17)2/h3-5,10-11,13,18H,6-9,12H2,1-2H3
InChIKeyAASALJAQMPKVQU-UHFFFAOYSA-N
MW428.48 g/mol
LogP4.40
Rot. Bonds4

About 3-cyclopropyl-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole

3-cyclopropyl-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole (PubChem CID 118434332) has the molecular formula C20H23F3N2O3S and a molecular weight of 428.48 g/mol. Its IUPAC name is 3-cyclopropyl-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole.

Molecular Properties

Compound Name3-cyclopropyl-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
PubChem CID118434332
Molecular FormulaC20H23F3N2O3S
Molecular Weight428.48 g/mol
Exact Mass428.14
IUPAC Name3-cyclopropyl-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole
SMILESCn1nc(C2CC2)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C20H23F3N2O3S/c1-19(29(26,27)15-5-3-4-14(10-15)20(21,22)23)8-9-28-18(12-19)17-11-16(13-6-7-13)24-25(17)2/h3-5,10-11,13,18H,6-9,12H2,1-2H3
InChIKeyAASALJAQMPKVQU-UHFFFAOYSA-N
XLogP4.40
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
The IUPAC name of 3-cyclopropyl-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole (CID 118434332) is 3-cyclopropyl-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole.
What is the SMILES notation for 3-cyclopropyl-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
The canonical SMILES for 3-cyclopropyl-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole is Cn1nc(C2CC2)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 3-cyclopropyl-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
The InChIKey is AASALJAQMPKVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O3S/c1-19(29(26,27)15-5-3-4-14(10-15)20(21,22)23)8-9-28-18(12-19)17-11-16(13-6-7-13)24-25(17)2/h3-5,10-11,13,18H,6-9,12H2,1-2H3.
What are the key properties of 3-cyclopropyl-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole?
3-cyclopropyl-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole has a molecular weight of 428.48 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-methyl-5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]pyrazole is sourced from PubChem (CID 118434332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).