ethyl 2-[3-(2,4-dichlorophenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]oxypentanoate

C20H22Cl2N2O4 — CID 67212499

IUPACethyl 2-[3-(2,4-dichlorophenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]oxypentanoate
SMILESCCCC(Oc1c(C)nn2c(-c3ccc(Cl)cc3Cl)c(C)oc12)C(=O)OCC
InChIInChI=1S/C20H22Cl2N2O4/c1-5-7-16(20(25)26-6-2)28-18-11(3)23-24-17(12(4)27-19(18)24)14-9-8-13(21)10-15(14)22/h8-10,16H,5-7H2,1-4H3
InChIKeyBDBPSIUDQHKXJP-UHFFFAOYSA-N
MW425.31 g/mol
LogP5.63
Rot. Bonds7

About ethyl 2-[3-(2,4-dichlorophenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]oxypentanoate

ethyl 2-[3-(2,4-dichlorophenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]oxypentanoate (PubChem CID 67212499) has the molecular formula C20H22Cl2N2O4 and a molecular weight of 425.31 g/mol. Its IUPAC name is ethyl 2-[3-(2,4-dichlorophenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]oxypentanoate.

Molecular Properties

Compound Nameethyl 2-[3-(2,4-dichlorophenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]oxypentanoate
PubChem CID67212499
Molecular FormulaC20H22Cl2N2O4
Molecular Weight425.31 g/mol
Exact Mass424.10
IUPAC Nameethyl 2-[3-(2,4-dichlorophenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]oxypentanoate
SMILESCCCC(Oc1c(C)nn2c(-c3ccc(Cl)cc3Cl)c(C)oc12)C(=O)OCC
InChIInChI=1S/C20H22Cl2N2O4/c1-5-7-16(20(25)26-6-2)28-18-11(3)23-24-17(12(4)27-19(18)24)14-9-8-13(21)10-15(14)22/h8-10,16H,5-7H2,1-4H3
InChIKeyBDBPSIUDQHKXJP-UHFFFAOYSA-N
XLogP5.63
TPSA65.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.31
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2,4-dichlorophenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]oxypentanoate?
The IUPAC name of ethyl 2-[3-(2,4-dichlorophenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]oxypentanoate (CID 67212499) is ethyl 2-[3-(2,4-dichlorophenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]oxypentanoate.
What is the SMILES notation for ethyl 2-[3-(2,4-dichlorophenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]oxypentanoate?
The canonical SMILES for ethyl 2-[3-(2,4-dichlorophenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]oxypentanoate is CCCC(Oc1c(C)nn2c(-c3ccc(Cl)cc3Cl)c(C)oc12)C(=O)OCC.
What is the InChIKey of ethyl 2-[3-(2,4-dichlorophenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]oxypentanoate?
The InChIKey is BDBPSIUDQHKXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O4/c1-5-7-16(20(25)26-6-2)28-18-11(3)23-24-17(12(4)27-19(18)24)14-9-8-13(21)10-15(14)22/h8-10,16H,5-7H2,1-4H3.
What are the key properties of ethyl 2-[3-(2,4-dichlorophenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]oxypentanoate?
ethyl 2-[3-(2,4-dichlorophenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]oxypentanoate has a molecular weight of 425.31 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(2,4-dichlorophenyl)-2,6-dimethylpyrazolo[5,1-b][1,3]oxazol-7-yl]oxypentanoate is sourced from PubChem (CID 67212499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).