4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile

C13H14ClF3N4OS — CID 22934878

IUPAC4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile
SMILESCCn1nc(C(F)(F)F)c(CSC2=NOC(C)(CCl)C2)c1C#N
InChIInChI=1S/C13H14ClF3N4OS/c1-3-21-9(5-18)8(11(19-21)13(15,16)17)6-23-10-4-12(2,7-14)22-20-10/h3-4,6-7H2,1-2H3
InChIKeyBDNOQXFCUGZSMM-UHFFFAOYSA-N
MW366.80 g/mol
LogP3.76
Rot. Bonds4

About 4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile

4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile (PubChem CID 22934878) has the molecular formula C13H14ClF3N4OS and a molecular weight of 366.80 g/mol. Its IUPAC name is 4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile.

Molecular Properties

Compound Name4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile
PubChem CID22934878
Molecular FormulaC13H14ClF3N4OS
Molecular Weight366.80 g/mol
Exact Mass366.05
IUPAC Name4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile
SMILESCCn1nc(C(F)(F)F)c(CSC2=NOC(C)(CCl)C2)c1C#N
InChIInChI=1S/C13H14ClF3N4OS/c1-3-21-9(5-18)8(11(19-21)13(15,16)17)6-23-10-4-12(2,7-14)22-20-10/h3-4,6-7H2,1-2H3
InChIKeyBDNOQXFCUGZSMM-UHFFFAOYSA-N
XLogP3.76
TPSA63.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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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
3-(5-cyano-1-methyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylsulfonyl)-5,5-dimethyl-2-isoxazoline
CID 17862855
3-(5-cyano-1-methyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5,5-dimethyl-2-isoxazoline
CID 17862867
5-chloromethyl-3-(1-ethyl-5-fluoro-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5-methyl-2-isoxazoline
CID 22934872
4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfonylmethyl]-2-ethyl-5-(trifluoromethyl)pyrazole-3-carbonitrile
CID 22934886
5-chloromethyl-3-(5-fluoro-1-methyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5-methyl-2-isoxazoline
CID 22934889
3-[[5-chloro-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole
CID 22934890
3-[[3-chloro-1-ethyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole
CID 66861731
4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfonylmethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carbonitrile
CID 88983064
4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfonylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile
CID 90897729
4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile
CID 91314079
3-[[5-(difluoromethyl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-5,5-dimethyl-4H-1,2-oxazole
CID 132051659

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile?
The IUPAC name of 4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile (CID 22934878) is 4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile.
What is the SMILES notation for 4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile?
The canonical SMILES for 4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile is CCn1nc(C(F)(F)F)c(CSC2=NOC(C)(CCl)C2)c1C#N.
What is the InChIKey of 4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile?
The InChIKey is BDNOQXFCUGZSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N4OS/c1-3-21-9(5-18)8(11(19-21)13(15,16)17)6-23-10-4-12(2,7-14)22-20-10/h3-4,6-7H2,1-2H3.
What are the key properties of 4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile?
4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile has a molecular weight of 366.80 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(chloromethyl)-5-methyl-4H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile is sourced from PubChem (CID 22934878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).