3-[1-[3-chloro-1-(2,2-difluoroethyl)-5-(difluoromethyl)pyrazol-4-yl]ethylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole

C13H16ClF4N3O3S — CID 151895725

IUPAC3-[1-[3-chloro-1-(2,2-difluoroethyl)-5-(difluoromethyl)pyrazol-4-yl]ethylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCC(c1c(Cl)nn(CC(F)F)c1C(F)F)S(=O)(=O)C1=NOC(C)(C)C1
InChIInChI=1S/C13H16ClF4N3O3S/c1-6(25(22,23)8-4-13(2,3)24-20-8)9-10(12(17)18)21(5-7(15)16)19-11(9)14/h6-7,12H,4-5H2,1-3H3
InChIKeySRRFDYBHRWYZTA-UHFFFAOYSA-N
MW405.80 g/mol
LogP3.73
Rot. Bonds5

About 3-[1-[3-chloro-1-(2,2-difluoroethyl)-5-(difluoromethyl)pyrazol-4-yl]ethylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole

3-[1-[3-chloro-1-(2,2-difluoroethyl)-5-(difluoromethyl)pyrazol-4-yl]ethylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (PubChem CID 151895725) has the molecular formula C13H16ClF4N3O3S and a molecular weight of 405.80 g/mol. Its IUPAC name is 3-[1-[3-chloro-1-(2,2-difluoroethyl)-5-(difluoromethyl)pyrazol-4-yl]ethylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[1-[3-chloro-1-(2,2-difluoroethyl)-5-(difluoromethyl)pyrazol-4-yl]ethylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
PubChem CID151895725
Molecular FormulaC13H16ClF4N3O3S
Molecular Weight405.80 g/mol
Exact Mass405.05
IUPAC Name3-[1-[3-chloro-1-(2,2-difluoroethyl)-5-(difluoromethyl)pyrazol-4-yl]ethylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
SMILESCC(c1c(Cl)nn(CC(F)F)c1C(F)F)S(=O)(=O)C1=NOC(C)(C)C1
InChIInChI=1S/C13H16ClF4N3O3S/c1-6(25(22,23)8-4-13(2,3)24-20-8)9-10(12(17)18)21(5-7(15)16)19-11(9)14/h6-7,12H,4-5H2,1-3H3
InChIKeySRRFDYBHRWYZTA-UHFFFAOYSA-N
XLogP3.73
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.80
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
CID 46189197
4-Chloro-5-[(5,5-dimethyl-4,5-dihydroisoxazol-3-yl)sulfonylmethyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole
CID 46189378
3-[[4-iodo-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 46189380
3-[[4-chloro-3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole
CID 90697307
3-(5-chloro-1-difluoromethyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylsulfonyl)-5,5-dimethyl-2-isoxazoline
CID 11657454
3-(5-chloro-1-difluoromethyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5,5-dimethyl-2-isoxazoline
CID 17862849
3-(5-cyano-1-methyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylsulfonyl)-5,5-dimethyl-2-isoxazoline
CID 17862855
3-(3-chloro-1-difluoromethyl-5-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5,5-dimethyl-2-isoxazoline
CID 17862866
3-(5-chloro-3-difluoromethyl-1-methyl-1H-pyrazol-4-ylmethylthio)-5,5-dimethyl-2-isoxazoline
CID 17862883
3-(3-chloro-1-difluoromethyl-5-trifluoromethyl-1H-pyrazol-4-ylmethylsulfonyl)-5,5-dimethyl-2-isoxazoline
CID 17862895
3-(5-chloro-3-difluoromethyl-1-methyl-1H-pyrazol-4-ylmethylsulfonyl)-5,5-dimethyl-2-isoxazoline
CID 17862924
4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfonylmethyl]-2-ethyl-5-(trifluoromethyl)pyrazole-3-carbonitrile
CID 22934886

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3-chloro-1-(2,2-difluoroethyl)-5-(difluoromethyl)pyrazol-4-yl]ethylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The IUPAC name of 3-[1-[3-chloro-1-(2,2-difluoroethyl)-5-(difluoromethyl)pyrazol-4-yl]ethylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole (CID 151895725) is 3-[1-[3-chloro-1-(2,2-difluoroethyl)-5-(difluoromethyl)pyrazol-4-yl]ethylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[1-[3-chloro-1-(2,2-difluoroethyl)-5-(difluoromethyl)pyrazol-4-yl]ethylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The canonical SMILES for 3-[1-[3-chloro-1-(2,2-difluoroethyl)-5-(difluoromethyl)pyrazol-4-yl]ethylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is CC(c1c(Cl)nn(CC(F)F)c1C(F)F)S(=O)(=O)C1=NOC(C)(C)C1.
What is the InChIKey of 3-[1-[3-chloro-1-(2,2-difluoroethyl)-5-(difluoromethyl)pyrazol-4-yl]ethylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
The InChIKey is SRRFDYBHRWYZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF4N3O3S/c1-6(25(22,23)8-4-13(2,3)24-20-8)9-10(12(17)18)21(5-7(15)16)19-11(9)14/h6-7,12H,4-5H2,1-3H3.
What are the key properties of 3-[1-[3-chloro-1-(2,2-difluoroethyl)-5-(difluoromethyl)pyrazol-4-yl]ethylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole?
3-[1-[3-chloro-1-(2,2-difluoroethyl)-5-(difluoromethyl)pyrazol-4-yl]ethylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole has a molecular weight of 405.80 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3-chloro-1-(2,2-difluoroethyl)-5-(difluoromethyl)pyrazol-4-yl]ethylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole is sourced from PubChem (CID 151895725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).