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

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Related Compounds

ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-3-carboxylate
CID 138857556
ethyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-5-carboxylate
CID 138857558
ethyl 1-(4-fluorophenyl)-5-thiophen-2-ylpyrazole-3-carboxylate
CID 169498735
ethyl 5-amino-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-4-carboxylate
CID 169254020
ethyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,2-oxazole-3-carboxylate
CID 168510021
tert-butyl 3-[(2-methyl-5-thiophen-2-ylphenyl)carbamoyloxymethyl]azetidine-1-carboxylate
CID 123733676
ethyl 1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-4-phenylpyrazole-3-carboxylate
CID 138857628
1-cyclopentyl-5-thiophen-2-ylpyrazole-3-carboxylic acid
CID 82302693
5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 124518597
5-O-tert-butyl 2-O-ethyl 4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 131696389
tert-butyl 5-thiophen-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane
CID 157154723
tert-butyl 4-(3-ethoxycarbonyl-1-methylpyrazole-5-carbonyl)piperazine-1-carboxylate
CID 168882269

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).