tert-butyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]azetidine-1-carboxylate

C25H28ClN3O4S — CID 159913767

IUPACtert-butyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]azetidine-1-carboxylate
SMILESCOc1ccccc1C(=O)n1nc(C2CN(C(=O)OC(C)(C)C)C2)cc1CCc1ccc(Cl)s1
InChIInChI=1S/C25H28ClN3O4S/c1-25(2,3)33-24(31)28-14-16(15-28)20-13-17(9-10-18-11-12-22(26)34-18)29(27-20)23(30)19-7-5-6-8-21(19)32-4/h5-8,11-13,16H,9-10,14-15H2,1-4H3
InChIKeyYBOCSSNZSFPOIJ-UHFFFAOYSA-N
MW502.04 g/mol
LogP5.41
Rot. Bonds6

About tert-butyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]azetidine-1-carboxylate

tert-butyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]azetidine-1-carboxylate (PubChem CID 159913767) has the molecular formula C25H28ClN3O4S and a molecular weight of 502.04 g/mol. Its IUPAC name is tert-butyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]azetidine-1-carboxylate
PubChem CID159913767
Molecular FormulaC25H28ClN3O4S
Molecular Weight502.04 g/mol
Exact Mass501.15
IUPAC Nametert-butyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]azetidine-1-carboxylate
SMILESCOc1ccccc1C(=O)n1nc(C2CN(C(=O)OC(C)(C)C)C2)cc1CCc1ccc(Cl)s1
InChIInChI=1S/C25H28ClN3O4S/c1-25(2,3)33-24(31)28-14-16(15-28)20-13-17(9-10-18-11-12-22(26)34-18)29(27-20)23(30)19-7-5-6-8-21(19)32-4/h5-8,11-13,16H,9-10,14-15H2,1-4H3
InChIKeyYBOCSSNZSFPOIJ-UHFFFAOYSA-N
XLogP5.41
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.04
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]azetidine-1-carboxylate (CID 159913767) is tert-butyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]azetidine-1-carboxylate is COc1ccccc1C(=O)n1nc(C2CN(C(=O)OC(C)(C)C)C2)cc1CCc1ccc(Cl)s1.
What is the InChIKey of tert-butyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]azetidine-1-carboxylate?
The InChIKey is YBOCSSNZSFPOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4S/c1-25(2,3)33-24(31)28-14-16(15-28)20-13-17(9-10-18-11-12-22(26)34-18)29(27-20)23(30)19-7-5-6-8-21(19)32-4/h5-8,11-13,16H,9-10,14-15H2,1-4H3.
What are the key properties of tert-butyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]azetidine-1-carboxylate?
tert-butyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]azetidine-1-carboxylate has a molecular weight of 502.04 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 159913767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).