4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one

C11H13ClF3N3O2S — CID 91458650

IUPAC4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCn1[nH]c(C(F)(F)F)c(CSC2=CC(C)(CCl)ON2)c1=O
InChIInChI=1S/C11H13ClF3N3O2S/c1-10(5-12)3-7(17-20-10)21-4-6-8(11(13,14)15)16-18(2)9(6)19/h3,16-17H,4-5H2,1-2H3
InChIKeyVCWHLAFPDQEELB-UHFFFAOYSA-N
MW343.76 g/mol
LogP2.34
Rot. Bonds4

About 4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one

4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (PubChem CID 91458650) has the molecular formula C11H13ClF3N3O2S and a molecular weight of 343.76 g/mol. Its IUPAC name is 4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
PubChem CID91458650
Molecular FormulaC11H13ClF3N3O2S
Molecular Weight343.76 g/mol
Exact Mass343.04
IUPAC Name4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one
SMILESCn1[nH]c(C(F)(F)F)c(CSC2=CC(C)(CCl)ON2)c1=O
InChIInChI=1S/C11H13ClF3N3O2S/c1-10(5-12)3-7(17-20-10)21-4-6-8(11(13,14)15)16-18(2)9(6)19/h3,16-17H,4-5H2,1-2H3
InChIKeyVCWHLAFPDQEELB-UHFFFAOYSA-N
XLogP2.34
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.76
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one (CID 91458650) is 4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is Cn1[nH]c(C(F)(F)F)c(CSC2=CC(C)(CCl)ON2)c1=O.
What is the InChIKey of 4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
The InChIKey is VCWHLAFPDQEELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N3O2S/c1-10(5-12)3-7(17-20-10)21-4-6-8(11(13,14)15)16-18(2)9(6)19/h3,16-17H,4-5H2,1-2H3.
What are the key properties of 4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one?
4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one has a molecular weight of 343.76 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(chloromethyl)-5-methyl-2H-1,2-oxazol-3-yl]sulfanylmethyl]-2-methyl-5-(trifluoromethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 91458650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).