3-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole

C11H13Cl2F2N3O3S — CID 88983042

IUPAC3-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole
SMILESCn1nc(C(F)F)c(CS(=O)(=O)C2=NOC(C)(CCl)C2)c1Cl
InChIInChI=1S/C11H13Cl2F2N3O3S/c1-11(5-12)3-7(17-21-11)22(19,20)4-6-8(10(14)15)16-18(2)9(6)13/h10H,3-5H2,1-2H3
InChIKeyXMACLNVUZQEXGJ-UHFFFAOYSA-N
MW376.21 g/mol
LogP2.66
Rot. Bonds4

About 3-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole

3-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole (PubChem CID 88983042) has the molecular formula C11H13Cl2F2N3O3S and a molecular weight of 376.21 g/mol. Its IUPAC name is 3-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole.

Molecular Properties

Compound Name3-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole
PubChem CID88983042
Molecular FormulaC11H13Cl2F2N3O3S
Molecular Weight376.21 g/mol
Exact Mass375.00
IUPAC Name3-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole
SMILESCn1nc(C(F)F)c(CS(=O)(=O)C2=NOC(C)(CCl)C2)c1Cl
InChIInChI=1S/C11H13Cl2F2N3O3S/c1-11(5-12)3-7(17-21-11)22(19,20)4-6-8(10(14)15)16-18(2)9(6)13/h10H,3-5H2,1-2H3
InChIKeyXMACLNVUZQEXGJ-UHFFFAOYSA-N
XLogP2.66
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole?
The IUPAC name of 3-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole (CID 88983042) is 3-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole.
What is the SMILES notation for 3-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole?
The canonical SMILES for 3-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole is Cn1nc(C(F)F)c(CS(=O)(=O)C2=NOC(C)(CCl)C2)c1Cl.
What is the InChIKey of 3-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole?
The InChIKey is XMACLNVUZQEXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2F2N3O3S/c1-11(5-12)3-7(17-21-11)22(19,20)4-6-8(10(14)15)16-18(2)9(6)13/h10H,3-5H2,1-2H3.
What are the key properties of 3-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole?
3-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole has a molecular weight of 376.21 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-3-(difluoromethyl)-1-methylpyrazol-4-yl]methylsulfonyl]-5-(chloromethyl)-5-methyl-4H-1,2-oxazole is sourced from PubChem (CID 88983042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).