ethyl 5-(butylcarbamoyl)-3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate

C23H27N5O5S — CID 141232146

IUPACethyl 5-(butylcarbamoyl)-3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
SMILESCCCCNC(=O)N1Cc2c(NS(=O)(=O)c3cccc4ccccc34)nn(C(=O)OCC)c2C1
InChIInChI=1S/C23H27N5O5S/c1-3-5-13-24-22(29)27-14-18-19(15-27)28(23(30)33-4-2)25-21(18)26-34(31,32)20-12-8-10-16-9-6-7-11-17(16)20/h6-12H,3-5,13-15H2,1-2H3,(H,24,29)(H,25,26)
InChIKeyYLBINQNHMNLQLO-UHFFFAOYSA-N
MW485.57 g/mol
LogP3.67
Rot. Bonds7

About ethyl 5-(butylcarbamoyl)-3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate

ethyl 5-(butylcarbamoyl)-3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate (PubChem CID 141232146) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is ethyl 5-(butylcarbamoyl)-3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-(butylcarbamoyl)-3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
PubChem CID141232146
Molecular FormulaC23H27N5O5S
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC Nameethyl 5-(butylcarbamoyl)-3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
SMILESCCCCNC(=O)N1Cc2c(NS(=O)(=O)c3cccc4ccccc34)nn(C(=O)OCC)c2C1
InChIInChI=1S/C23H27N5O5S/c1-3-5-13-24-22(29)27-14-18-19(15-27)28(23(30)33-4-2)25-21(18)26-34(31,32)20-12-8-10-16-9-6-7-11-17(16)20/h6-12H,3-5,13-15H2,1-2H3,(H,24,29)(H,25,26)
InChIKeyYLBINQNHMNLQLO-UHFFFAOYSA-N
XLogP3.67
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-O-tert-butyl 1-O-ethyl 3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1,5-dicarboxylate
CID 141232147
ethyl 5-acetyl-3-[(5-chloronaphthalen-1-yl)sulfonylamino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
CID 141232141
1-benzoyl-N-butyl-3-[(4-methylbenzoyl)amino]-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
CID 54767644
1-butyl-3-naphthalen-1-ylsulfonylurea
CID 125482961
N-butyl-4-(naphthalen-1-ylmethyl)piperazine-1-carboxamide
CID 6468013
ethyl 2-methyl-5-[2-(naphthalen-1-ylsulfonylamino)ethylsulfanyl]imidazo[1,2-a]pyridine-3-carboxylate
CID 67746049
N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989142
N-butyl-2-naphthalen-1-ylacetamide
CID 56993604
N-butyl-4-phenylpiperazine-1-carboxamide
CID 3547607
ethyl 4-(2-anilinoethylcarbamoyl)piperazine-1-carboxylate
CID 6734798
dimethyl 5-(naphthalen-1-ylsulfonylamino)benzene-1,3-dicarboxylate
CID 4685658
N-(2-ethoxypyrimidin-5-yl)naphthalene-1-sulfonamide
CID 122302123

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(butylcarbamoyl)-3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?
The IUPAC name of ethyl 5-(butylcarbamoyl)-3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate (CID 141232146) is ethyl 5-(butylcarbamoyl)-3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate.
What is the SMILES notation for ethyl 5-(butylcarbamoyl)-3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?
The canonical SMILES for ethyl 5-(butylcarbamoyl)-3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate is CCCCNC(=O)N1Cc2c(NS(=O)(=O)c3cccc4ccccc34)nn(C(=O)OCC)c2C1.
What is the InChIKey of ethyl 5-(butylcarbamoyl)-3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?
The InChIKey is YLBINQNHMNLQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-3-5-13-24-22(29)27-14-18-19(15-27)28(23(30)33-4-2)25-21(18)26-34(31,32)20-12-8-10-16-9-6-7-11-17(16)20/h6-12H,3-5,13-15H2,1-2H3,(H,24,29)(H,25,26).
What are the key properties of ethyl 5-(butylcarbamoyl)-3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?
ethyl 5-(butylcarbamoyl)-3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate has a molecular weight of 485.57 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(butylcarbamoyl)-3-(naphthalen-1-ylsulfonylamino)-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate is sourced from PubChem (CID 141232146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).