5-(chloromethyl)-5-methyl-3-[[1-methyl-5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-4H-1,2-oxazole

C14H19ClF3N3O2S — CID 22934892

IUPAC5-(chloromethyl)-5-methyl-3-[[1-methyl-5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-4H-1,2-oxazole
SMILESCC(C)Oc1c(CSC2=NOC(C)(CCl)C2)c(C(F)(F)F)nn1C
InChIInChI=1S/C14H19ClF3N3O2S/c1-8(2)22-12-9(11(14(16,17)18)19-21(12)4)6-24-10-5-13(3,7-15)23-20-10/h8H,5-7H2,1-4H3
InChIKeyMVYRNWWAZRXSKE-UHFFFAOYSA-N
MW385.84 g/mol
LogP4.19
Rot. Bonds5

About 5-(chloromethyl)-5-methyl-3-[[1-methyl-5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-4H-1,2-oxazole

5-(chloromethyl)-5-methyl-3-[[1-methyl-5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-4H-1,2-oxazole (PubChem CID 22934892) has the molecular formula C14H19ClF3N3O2S and a molecular weight of 385.84 g/mol. Its IUPAC name is 5-(chloromethyl)-5-methyl-3-[[1-methyl-5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-4H-1,2-oxazole.

Molecular Properties

Compound Name5-(chloromethyl)-5-methyl-3-[[1-methyl-5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-4H-1,2-oxazole
PubChem CID22934892
Molecular FormulaC14H19ClF3N3O2S
Molecular Weight385.84 g/mol
Exact Mass385.08
IUPAC Name5-(chloromethyl)-5-methyl-3-[[1-methyl-5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-4H-1,2-oxazole
SMILESCC(C)Oc1c(CSC2=NOC(C)(CCl)C2)c(C(F)(F)F)nn1C
InChIInChI=1S/C14H19ClF3N3O2S/c1-8(2)22-12-9(11(14(16,17)18)19-21(12)4)6-24-10-5-13(3,7-15)23-20-10/h8H,5-7H2,1-4H3
InChIKeyMVYRNWWAZRXSKE-UHFFFAOYSA-N
XLogP4.19
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 54.19
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-(5-difluoromethoxy-1-methyl-3-trifluoromethyl-1H-pyrazole-4-ylmethylthio)-5,5-dimethyl-2-isoxazoline
CID 11617426
3-[[5-cyclopentyloxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 17862848
5,5-dimethyl-3-(3-methoxy-1-methyl-5-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-2-isoxazoline
CID 17862851
3-[[5-methoxy-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 17862872
3-[[3-ethoxy-1-methyl-5-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5,5-dimethyl-4H-1,2-oxazole
CID 17862876
3-(5-cyclopentyloxy-1-methyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5,5-dimethyl-2-isoxazoline
CID 17862879
5,5-dimethyl-3-(3-ethoxy-1-methyl-5-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-2-isoxazoline
CID 17862900
5,5-dimethyl-3-(5-methoxy-1-methyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-2-isoxazoline
CID 17862925
5-(chloromethyl)-3-[[5-ethoxy-1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methylsulfonyl]-5-methyl-4H-1,2-oxazole
CID 22934873
5-chloromethyl-3-(5-ethoxy-1-ethyl-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5-methyl-2-isoxazoline
CID 22934880
5-chloromethyl-3-(5-methoxy-1-methyl-3-trifluoromethyl-1H-pyrazol-4-ylmeth-ylthio)-5-methyl-2-isoxazoline
CID 22934883
5-chloromethyl-3-(1-ethyl-5-methoxy-3-trifluoromethyl-1H-pyrazol-4-ylmethylthio)-5-meth-yl-2-isoxazoline
CID 22934885

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-5-methyl-3-[[1-methyl-5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-4H-1,2-oxazole?
The IUPAC name of 5-(chloromethyl)-5-methyl-3-[[1-methyl-5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-4H-1,2-oxazole (CID 22934892) is 5-(chloromethyl)-5-methyl-3-[[1-methyl-5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-4H-1,2-oxazole.
What is the SMILES notation for 5-(chloromethyl)-5-methyl-3-[[1-methyl-5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-4H-1,2-oxazole?
The canonical SMILES for 5-(chloromethyl)-5-methyl-3-[[1-methyl-5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-4H-1,2-oxazole is CC(C)Oc1c(CSC2=NOC(C)(CCl)C2)c(C(F)(F)F)nn1C.
What is the InChIKey of 5-(chloromethyl)-5-methyl-3-[[1-methyl-5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-4H-1,2-oxazole?
The InChIKey is MVYRNWWAZRXSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF3N3O2S/c1-8(2)22-12-9(11(14(16,17)18)19-21(12)4)6-24-10-5-13(3,7-15)23-20-10/h8H,5-7H2,1-4H3.
What are the key properties of 5-(chloromethyl)-5-methyl-3-[[1-methyl-5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-4H-1,2-oxazole?
5-(chloromethyl)-5-methyl-3-[[1-methyl-5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-4H-1,2-oxazole has a molecular weight of 385.84 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-5-methyl-3-[[1-methyl-5-propan-2-yloxy-3-(trifluoromethyl)pyrazol-4-yl]methylsulfanyl]-4H-1,2-oxazole is sourced from PubChem (CID 22934892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).