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

C13H14ClF3N4OS — CID 91314079

IUPAC4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile
SMILESCCn1nc(C(F)(F)F)c(CSC2=CC(C)(CCl)ON2)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/h4,20H,3,6-7H2,1-2H3
InChIKeyQJYZIABLJUKVRU-UHFFFAOYSA-N
MW366.80 g/mol
LogP3.40
Rot. Bonds5

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

4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile (PubChem CID 91314079) has the molecular formula C13H14ClF3N4OS and a molecular weight of 366.80 g/mol. Its IUPAC name is 4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile.

Molecular Properties

Compound Name4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile
PubChem CID91314079
Molecular FormulaC13H14ClF3N4OS
Molecular Weight366.80 g/mol
Exact Mass366.05
IUPAC Name4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile
SMILESCCn1nc(C(F)(F)F)c(CSC2=CC(C)(CCl)ON2)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/h4,20H,3,6-7H2,1-2H3
InChIKeyQJYZIABLJUKVRU-UHFFFAOYSA-N
XLogP3.40
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile?
The IUPAC name of 4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile (CID 91314079) is 4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile.
What is the SMILES notation for 4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile?
The canonical SMILES for 4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile is CCn1nc(C(F)(F)F)c(CSC2=CC(C)(CCl)ON2)c1C#N.
What is the InChIKey of 4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile?
The InChIKey is QJYZIABLJUKVRU-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/h4,20H,3,6-7H2,1-2H3.
What are the key properties of 4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile?
4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile has a molecular weight of 366.80 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-1-ethyl-3-(trifluoromethyl)pyrazole-5-carbonitrile is sourced from PubChem (CID 91314079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).