3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5-dihydro-1,2-oxazole

C10H10F5N3O4S — CID 23075680

IUPAC3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5-dihydro-1,2-oxazole
SMILESCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOCC2)c1OC(F)F
InChIInChI=1S/C10H10F5N3O4S/c1-18-8(22-9(11)12)5(7(16-18)10(13,14)15)4-23(19,20)6-2-3-21-17-6/h9H,2-4H2,1H3
InChIKeyBUOZUXWQBPXRDV-UHFFFAOYSA-N
MW363.26 g/mol
LogP1.69
Rot. Bonds4

About 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5-dihydro-1,2-oxazole

3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5-dihydro-1,2-oxazole (PubChem CID 23075680) has the molecular formula C10H10F5N3O4S and a molecular weight of 363.26 g/mol. Its IUPAC name is 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5-dihydro-1,2-oxazole
PubChem CID23075680
Molecular FormulaC10H10F5N3O4S
Molecular Weight363.26 g/mol
Exact Mass363.03
IUPAC Name3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5-dihydro-1,2-oxazole
SMILESCn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOCC2)c1OC(F)F
InChIInChI=1S/C10H10F5N3O4S/c1-18-8(22-9(11)12)5(7(16-18)10(13,14)15)4-23(19,20)6-2-3-21-17-6/h9H,2-4H2,1H3
InChIKeyBUOZUXWQBPXRDV-UHFFFAOYSA-N
XLogP1.69
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5-dihydro-1,2-oxazole?
The IUPAC name of 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5-dihydro-1,2-oxazole (CID 23075680) is 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5-dihydro-1,2-oxazole.
What is the SMILES notation for 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5-dihydro-1,2-oxazole?
The canonical SMILES for 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5-dihydro-1,2-oxazole is Cn1nc(C(F)(F)F)c(CS(=O)(=O)C2=NOCC2)c1OC(F)F.
What is the InChIKey of 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5-dihydro-1,2-oxazole?
The InChIKey is BUOZUXWQBPXRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F5N3O4S/c1-18-8(22-9(11)12)5(7(16-18)10(13,14)15)4-23(19,20)6-2-3-21-17-6/h9H,2-4H2,1H3.
What are the key properties of 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5-dihydro-1,2-oxazole?
3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5-dihydro-1,2-oxazole has a molecular weight of 363.26 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-4,5-dihydro-1,2-oxazole is sourced from PubChem (CID 23075680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).