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

C18H23N3O4S — CID 138857615

IUPACethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccs2)nn1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H23N3O4S/c1-5-24-16(22)14-9-13(15-7-6-8-26-15)19-21(14)12-10-20(11-12)17(23)25-18(2,3)4/h6-9,12H,5,10-11H2,1-4H3
InChIKeyWONFXWVREROTNV-UHFFFAOYSA-N
MW377.47 g/mol
LogP3.58
Rot. Bonds4

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

ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-3-thiophen-2-ylpyrazole-5-carboxylate (PubChem CID 138857615) 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]-3-thiophen-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-3-thiophen-2-ylpyrazole-5-carboxylate
PubChem CID138857615
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Nameethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-3-thiophen-2-ylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cccs2)nn1C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H23N3O4S/c1-5-24-16(22)14-9-13(15-7-6-8-26-15)19-21(14)12-10-20(11-12)17(23)25-18(2,3)4/h6-9,12H,5,10-11H2,1-4H3
InChIKeyWONFXWVREROTNV-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]-3-thiophen-2-ylpyrazole-5-carboxylate with MolForge

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Related Compounds

[2-(2-Methylpiperidin-1-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503751
[2-(3-Methylpiperidin-1-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 16503838
Ethyl 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-5-carboxylate
CID 2421472
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-5-carboxylate
CID 24686989
Methyl 1-[2-(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 24687951
Ethyl 1-[2-(1-phenyl-3-thiophen-2-ylpyrazole-5-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 24686217
methyl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 90677846
benzhydryl (6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 90677847
(6R,7R)-3-(5-methoxycarbonyl-1-methylpyrazol-3-yl)-8-oxo-7-[(2-thiophen-2-ylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90677848
Ethyl 5-(4-fluorophenyl)-1-[1-(3-methylthiophene-2-carbonyl)piperidin-4-YL]-1H-pyrazole-3-carboxylate
CID 46097684
2-{2-[4-(4-Fluoro-phenyl)-piperazin-1-yl]-2-oxo-ethyl}-5-thiophen-2-yl-2H-pyrazole-3-carboxylic acid ethyl ester
CID 58778027
Ethyl 1-[(2-fluorophenyl)methyl]-5-thiophen-3-ylpyrazole-3-carboxylate
CID 68109749

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-3-thiophen-2-ylpyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-3-thiophen-2-ylpyrazole-5-carboxylate (CID 138857615) is ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-3-thiophen-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-3-thiophen-2-ylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-3-thiophen-2-ylpyrazole-5-carboxylate is CCOC(=O)c1cc(-c2cccs2)nn1C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-3-thiophen-2-ylpyrazole-5-carboxylate?
The InChIKey is WONFXWVREROTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-5-24-16(22)14-9-13(15-7-6-8-26-15)19-21(14)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]-3-thiophen-2-ylpyrazole-5-carboxylate?
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-3-thiophen-2-ylpyrazole-5-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]-3-thiophen-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 138857615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).