tert-butyl 3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidine-1-carboxylate

C24H26ClN3O4 — CID 73297015

IUPACtert-butyl 3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidine-1-carboxylate
SMILESCOc1ccccc1-n1nc(OC2CN(C(=O)OC(C)(C)C)C2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H26ClN3O4/c1-24(2,3)32-23(29)27-14-18(15-27)31-22-13-20(16-9-11-17(25)12-10-16)28(26-22)19-7-5-6-8-21(19)30-4/h5-13,18H,14-15H2,1-4H3
InChIKeyAZSLSVQTOKQPLV-UHFFFAOYSA-N
MW455.94 g/mol
LogP5.20
Rot. Bonds5

About tert-butyl 3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidine-1-carboxylate

tert-butyl 3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidine-1-carboxylate (PubChem CID 73297015) has the molecular formula C24H26ClN3O4 and a molecular weight of 455.94 g/mol. Its IUPAC name is tert-butyl 3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidine-1-carboxylate
PubChem CID73297015
Molecular FormulaC24H26ClN3O4
Molecular Weight455.94 g/mol
Exact Mass455.16
IUPAC Nametert-butyl 3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidine-1-carboxylate
SMILESCOc1ccccc1-n1nc(OC2CN(C(=O)OC(C)(C)C)C2)cc1-c1ccc(Cl)cc1
InChIInChI=1S/C24H26ClN3O4/c1-24(2,3)32-23(29)27-14-18(15-27)31-22-13-20(16-9-11-17(25)12-10-16)28(26-22)19-7-5-6-8-21(19)30-4/h5-13,18H,14-15H2,1-4H3
InChIKeyAZSLSVQTOKQPLV-UHFFFAOYSA-N
XLogP5.20
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.94
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidine-1-carboxylate (CID 73297015) is tert-butyl 3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidine-1-carboxylate is COc1ccccc1-n1nc(OC2CN(C(=O)OC(C)(C)C)C2)cc1-c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidine-1-carboxylate?
The InChIKey is AZSLSVQTOKQPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O4/c1-24(2,3)32-23(29)27-14-18(15-27)31-22-13-20(16-9-11-17(25)12-10-16)28(26-22)19-7-5-6-8-21(19)30-4/h5-13,18H,14-15H2,1-4H3.
What are the key properties of tert-butyl 3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidine-1-carboxylate?
tert-butyl 3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidine-1-carboxylate has a molecular weight of 455.94 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(4-chlorophenyl)-1-(2-methoxyphenyl)pyrazol-3-yl]oxyazetidine-1-carboxylate is sourced from PubChem (CID 73297015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).