ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-5-thiophen-2-ylpyrazole-3-carboxylate

C18H23N3O4S — CID 138857616

IUPACethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-5-thiophen-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccs2)n(C2CN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C18H23N3O4S/c1-5-24-16(22)13-9-14(15-7-6-8-26-15)21(19-13)12-10-20(11-12)17(23)25-18(2,3)4/h6-9,12H,5,10-11H2,1-4H3
InChIKeyRBZLJQNRVVJCME-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.58
Rot. Bonds4

About ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-5-thiophen-2-ylpyrazole-3-carboxylate

ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-5-thiophen-2-ylpyrazole-3-carboxylate (PubChem CID 138857616) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-5-thiophen-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-5-thiophen-2-ylpyrazole-3-carboxylate
PubChem CID138857616
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Nameethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-5-thiophen-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2cccs2)n(C2CN(C(=O)OC(C)(C)C)C2)n1
InChIInChI=1S/C18H23N3O4S/c1-5-24-16(22)13-9-14(15-7-6-8-26-15)21(19-13)12-10-20(11-12)17(23)25-18(2,3)4/h6-9,12H,5,10-11H2,1-4H3
InChIKeyRBZLJQNRVVJCME-UHFFFAOYSA-N
XLogP3.58
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-5-thiophen-2-ylpyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-5-thiophen-2-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-5-thiophen-2-ylpyrazole-3-carboxylate (CID 138857616) is ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-5-thiophen-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-5-thiophen-2-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-5-thiophen-2-ylpyrazole-3-carboxylate is CCOC(=O)c1cc(-c2cccs2)n(C2CN(C(=O)OC(C)(C)C)C2)n1.
What is the InChIKey of ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-5-thiophen-2-ylpyrazole-3-carboxylate?
The InChIKey is RBZLJQNRVVJCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-5-24-16(22)13-9-14(15-7-6-8-26-15)21(19-13)12-10-20(11-12)17(23)25-18(2,3)4/h6-9,12H,5,10-11H2,1-4H3.
What are the key properties of ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-5-thiophen-2-ylpyrazole-3-carboxylate?
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-5-thiophen-2-ylpyrazole-3-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-5-thiophen-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 138857616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).