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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Related Compounds

[3-(azetidin-3-yl)-5-[2-(5-chlorothiophen-2-yl)ethyl]pyrazol-1-yl]-(2-methoxyphenyl)methanone
CID 161445353
tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxybenzoyl)pyrazol-3-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]pyrrolidine-1-carboxylate;2-methylbenzoic acid
CID 161085894
tert-butyl 3-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2-methoxybenzoyl)-1,2,4-triazol-3-yl]azetidine-1-carboxylate
CID 71544097
[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(1-methylcyclohexyl)pyrazol-1-yl]-(2-methoxyphenyl)methanone;[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(3-methylpiperidin-3-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone
CID 158420528
tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(furan-3-carbonyl)pyrazol-3-yl]piperidine-1-carboxylate;tert-butyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1H-pyrazol-3-yl]piperidine-1-carboxylate;1-(furan-3-yl)ethenol
CID 161162936
[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxolan-2-yl)pyrazol-1-yl]-(2-methoxyphenyl)methanone
CID 122508911
1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-2,2-dimethylpropan-1-one;morpholine-4-carbonyl chloride;prop-2-enyl 3-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]azetidine-1-carboxylate
CID 159100538
[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-[1-(morpholine-4-carbonyl)azetidin-3-yl]pyrazol-1-yl]-(1,3-thiazol-4-yl)methanone
CID 157467976
1-[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-piperidin-4-ylpyrazol-1-yl]-3-methoxy-2,2-dimethylpropan-1-one;9H-fluoren-9-ylmethyl 4-[5-[2-(5-chlorothiophen-2-yl)ethyl]-1-(3-methoxy-2,2-dimethylpropanoyl)pyrazol-3-yl]piperidine-1-carboxylate
CID 161434112
[5-[(5-chlorothiophen-2-yl)methylamino]-3-(oxan-4-yl)-1,2,4-triazol-1-yl]-(2-methoxyphenyl)methanone
CID 71543778
[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-(oxan-4-yl)pyrazol-1-yl]-thiophen-3-ylmethanone
CID 157050478
[5-[2-(5-chlorothiophen-2-yl)ethyl]-3-pyrrolidin-2-ylpyrazol-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 160950714

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).