2-O-benzyl 3-O-tert-butyl 5-thiophen-2-yl-3,4-dihydropyrazole-2,3-dicarboxylate

C20H22N2O4S — CID 86737540

IUPAC2-O-benzyl 3-O-tert-butyl 5-thiophen-2-yl-3,4-dihydropyrazole-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CC(c2cccs2)=NN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H22N2O4S/c1-20(2,3)26-18(23)16-12-15(17-10-7-11-27-17)21-22(16)19(24)25-13-14-8-5-4-6-9-14/h4-11,16H,12-13H2,1-3H3
InChIKeyMLVQYOXFPOZBPU-UHFFFAOYSA-N
MW386.47 g/mol
LogP4.20
Rot. Bonds4

About 2-O-benzyl 3-O-tert-butyl 5-thiophen-2-yl-3,4-dihydropyrazole-2,3-dicarboxylate

2-O-benzyl 3-O-tert-butyl 5-thiophen-2-yl-3,4-dihydropyrazole-2,3-dicarboxylate (PubChem CID 86737540) has the molecular formula C20H22N2O4S and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-O-benzyl 3-O-tert-butyl 5-thiophen-2-yl-3,4-dihydropyrazole-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-benzyl 3-O-tert-butyl 5-thiophen-2-yl-3,4-dihydropyrazole-2,3-dicarboxylate
PubChem CID86737540
Molecular FormulaC20H22N2O4S
Molecular Weight386.47 g/mol
Exact Mass386.13
IUPAC Name2-O-benzyl 3-O-tert-butyl 5-thiophen-2-yl-3,4-dihydropyrazole-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CC(c2cccs2)=NN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H22N2O4S/c1-20(2,3)26-18(23)16-12-15(17-10-7-11-27-17)21-22(16)19(24)25-13-14-8-5-4-6-9-14/h4-11,16H,12-13H2,1-3H3
InChIKeyMLVQYOXFPOZBPU-UHFFFAOYSA-N
XLogP4.20
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-O-benzyl 3-O-tert-butyl 5-thiophen-2-yl-3,4-dihydropyrazole-2,3-dicarboxylate with MolForge

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Related Compounds

1-O-benzyl 2-O,4-O-ditert-butyl (2S,4S)-pyrrolidine-1,2,4-tricarboxylate
CID 172621004
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
2-O-benzyl 3-O-ethyl (3S)-5-trimethylsilyl-3,4-dihydropyrazole-2,3-dicarboxylate
CID 102403521
2-O-benzyl 4-O-tert-butyl (2S,4R)-1-benzylazetidine-2,4-dicarboxylate
CID 14654390
2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
4-O-benzyl 5-O-tert-butyl (3aR,5S,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4,5-dicarboxylate
CID 134842124
1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 118865465
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
1-O-benzyl 3-O-tert-butyl 2-aminopyrrolidine-1,3-dicarboxylate
CID 53442652
benzyl 3-thiophen-2-yl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171971594

Frequently Asked Questions

What is the IUPAC name of 2-O-benzyl 3-O-tert-butyl 5-thiophen-2-yl-3,4-dihydropyrazole-2,3-dicarboxylate?
The IUPAC name of 2-O-benzyl 3-O-tert-butyl 5-thiophen-2-yl-3,4-dihydropyrazole-2,3-dicarboxylate (CID 86737540) is 2-O-benzyl 3-O-tert-butyl 5-thiophen-2-yl-3,4-dihydropyrazole-2,3-dicarboxylate.
What is the SMILES notation for 2-O-benzyl 3-O-tert-butyl 5-thiophen-2-yl-3,4-dihydropyrazole-2,3-dicarboxylate?
The canonical SMILES for 2-O-benzyl 3-O-tert-butyl 5-thiophen-2-yl-3,4-dihydropyrazole-2,3-dicarboxylate is CC(C)(C)OC(=O)C1CC(c2cccs2)=NN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-O-benzyl 3-O-tert-butyl 5-thiophen-2-yl-3,4-dihydropyrazole-2,3-dicarboxylate?
The InChIKey is MLVQYOXFPOZBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S/c1-20(2,3)26-18(23)16-12-15(17-10-7-11-27-17)21-22(16)19(24)25-13-14-8-5-4-6-9-14/h4-11,16H,12-13H2,1-3H3.
What are the key properties of 2-O-benzyl 3-O-tert-butyl 5-thiophen-2-yl-3,4-dihydropyrazole-2,3-dicarboxylate?
2-O-benzyl 3-O-tert-butyl 5-thiophen-2-yl-3,4-dihydropyrazole-2,3-dicarboxylate has a molecular weight of 386.47 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-benzyl 3-O-tert-butyl 5-thiophen-2-yl-3,4-dihydropyrazole-2,3-dicarboxylate is sourced from PubChem (CID 86737540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).