5-O-tert-butyl 1-O-ethyl 3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate

C23H26N4O6S — CID 141232147

IUPAC5-O-tert-butyl 1-O-ethyl 3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
SMILESCCOC(=O)n1nc(NS(=O)(=O)c2cccc3ccccc23)c2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H26N4O6S/c1-5-32-22(29)27-18-14-26(21(28)33-23(2,3)4)13-17(18)20(24-27)25-34(30,31)19-12-8-10-15-9-6-7-11-16(15)19/h6-12H,5,13-14H2,1-4H3,(H,24,25)
InChIKeyLOTIXPHLDVCSDG-UHFFFAOYSA-N
MW486.55 g/mol
LogP4.09
Rot. Bonds4

About 5-O-tert-butyl 1-O-ethyl 3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate

5-O-tert-butyl 1-O-ethyl 3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate (PubChem CID 141232147) has the molecular formula C23H26N4O6S and a molecular weight of 486.55 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-ethyl 3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-ethyl 3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
PubChem CID141232147
Molecular FormulaC23H26N4O6S
Molecular Weight486.55 g/mol
Exact Mass486.16
IUPAC Name5-O-tert-butyl 1-O-ethyl 3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
SMILESCCOC(=O)n1nc(NS(=O)(=O)c2cccc3ccccc23)c2c1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H26N4O6S/c1-5-32-22(29)27-18-14-26(21(28)33-23(2,3)4)13-17(18)20(24-27)25-34(30,31)19-12-8-10-15-9-6-7-11-16(15)19/h6-12H,5,13-14H2,1-4H3,(H,24,25)
InChIKeyLOTIXPHLDVCSDG-UHFFFAOYSA-N
XLogP4.09
TPSA119.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.55
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-(butylcarbamoyl)-3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
CID 141232146
ethyl 5-acetyl-3-[(5-chloronaphthalen-1-yl)sulfonylamino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
CID 141232141
5-O-tert-butyl 1-O-ethyl 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 11237328
tert-butyl 4-[cyclopropyl(naphthalen-1-ylsulfonyl)amino]piperidine-1-carboxylate
CID 23641351
tert-butyl 1-(cyclopropanecarbonyl)-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 71476793
3-amino-5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylic acid
CID 133058260
tert-butyl 3-(naphthalen-1-ylsulfonylamino)propanoate
CID 3667575
tert-butyl 3-[(4-fluorobenzoyl)amino]-1-(2-methylpropanoyl)-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 141417095
tert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate
CID 172876025
tert-butyl 1-benzyl-3-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 130431160
tert-butyl 3-(2-methylnaphthalen-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608175
tert-butyl 4-(aminomethylamino)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 144890974

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-ethyl 3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 1-O-ethyl 3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate (CID 141232147) is 5-O-tert-butyl 1-O-ethyl 3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 1-O-ethyl 3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 1-O-ethyl 3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate is CCOC(=O)n1nc(NS(=O)(=O)c2cccc3ccccc23)c2c1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 5-O-tert-butyl 1-O-ethyl 3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate?
The InChIKey is LOTIXPHLDVCSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6S/c1-5-32-22(29)27-18-14-26(21(28)33-23(2,3)4)13-17(18)20(24-27)25-34(30,31)19-12-8-10-15-9-6-7-11-16(15)19/h6-12H,5,13-14H2,1-4H3,(H,24,25).
What are the key properties of 5-O-tert-butyl 1-O-ethyl 3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate?
5-O-tert-butyl 1-O-ethyl 3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate has a molecular weight of 486.55 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-ethyl 3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate is sourced from PubChem (CID 141232147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).