methyl 2-[4-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]pyrazol-1-yl]acetate

C20H20ClN3O4S — CID 53494852

IUPACmethyl 2-[4-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(-c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cc2)cn1
InChIInChI=1S/C20H20ClN3O4S/c1-26-17(25)12-24-11-14(10-22-24)18-20(29-16-4-2-15(21)3-5-16)28-19(23-18)13-6-8-27-9-7-13/h2-5,10-11,13H,6-9,12H2,1H3
InChIKeyGSRMOWVCEFQESC-UHFFFAOYSA-N
MW433.92 g/mol
LogP4.41
Rot. Bonds6

About methyl 2-[4-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]pyrazol-1-yl]acetate

methyl 2-[4-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]pyrazol-1-yl]acetate (PubChem CID 53494852) has the molecular formula C20H20ClN3O4S and a molecular weight of 433.92 g/mol. Its IUPAC name is methyl 2-[4-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]pyrazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]pyrazol-1-yl]acetate
PubChem CID53494852
Molecular FormulaC20H20ClN3O4S
Molecular Weight433.92 g/mol
Exact Mass433.09
IUPAC Namemethyl 2-[4-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]pyrazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(-c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cc2)cn1
InChIInChI=1S/C20H20ClN3O4S/c1-26-17(25)12-24-11-14(10-22-24)18-20(29-16-4-2-15(21)3-5-16)28-19(23-18)13-6-8-27-9-7-13/h2-5,10-11,13H,6-9,12H2,1H3
InChIKeyGSRMOWVCEFQESC-UHFFFAOYSA-N
XLogP4.41
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]pyrazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]pyrazol-1-yl]acetate (CID 53494852) is methyl 2-[4-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]pyrazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]pyrazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]pyrazol-1-yl]acetate is COC(=O)Cn1cc(-c2nc(C3CCOCC3)oc2Sc2ccc(Cl)cc2)cn1.
What is the InChIKey of methyl 2-[4-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]pyrazol-1-yl]acetate?
The InChIKey is GSRMOWVCEFQESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4S/c1-26-17(25)12-24-11-14(10-22-24)18-20(29-16-4-2-15(21)3-5-16)28-19(23-18)13-6-8-27-9-7-13/h2-5,10-11,13H,6-9,12H2,1H3.
What are the key properties of methyl 2-[4-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]pyrazol-1-yl]acetate?
methyl 2-[4-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]pyrazol-1-yl]acetate has a molecular weight of 433.92 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[5-(4-chlorophenyl)sulfanyl-2-(oxan-4-yl)-1,3-oxazol-4-yl]pyrazol-1-yl]acetate is sourced from PubChem (CID 53494852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).