ethyl 5-acetyl-3-[(5-chloronaphthalen-1-yl)sulfonylamino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate

C20H19ClN4O5S — CID 141232141

IUPACethyl 5-acetyl-3-[(5-chloronaphthalen-1-yl)sulfonylamino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
SMILESCCOC(=O)n1nc(NS(=O)(=O)c2cccc3c(Cl)cccc23)c2c1CN(C(C)=O)C2
InChIInChI=1S/C20H19ClN4O5S/c1-3-30-20(27)25-17-11-24(12(2)26)10-15(17)19(22-25)23-31(28,29)18-9-5-6-13-14(18)7-4-8-16(13)21/h4-9H,3,10-11H2,1-2H3,(H,22,23)
InChIKeyZVVRBGKOCLJDIU-UHFFFAOYSA-N
MW462.92 g/mol
LogP3.36
Rot. Bonds4

About ethyl 5-acetyl-3-[(5-chloronaphthalen-1-yl)sulfonylamino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate

ethyl 5-acetyl-3-[(5-chloronaphthalen-1-yl)sulfonylamino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate (PubChem CID 141232141) has the molecular formula C20H19ClN4O5S and a molecular weight of 462.92 g/mol. Its IUPAC name is ethyl 5-acetyl-3-[(5-chloronaphthalen-1-yl)sulfonylamino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 5-acetyl-3-[(5-chloronaphthalen-1-yl)sulfonylamino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
PubChem CID141232141
Molecular FormulaC20H19ClN4O5S
Molecular Weight462.92 g/mol
Exact Mass462.08
IUPAC Nameethyl 5-acetyl-3-[(5-chloronaphthalen-1-yl)sulfonylamino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate
SMILESCCOC(=O)n1nc(NS(=O)(=O)c2cccc3c(Cl)cccc23)c2c1CN(C(C)=O)C2
InChIInChI=1S/C20H19ClN4O5S/c1-3-30-20(27)25-17-11-24(12(2)26)10-15(17)19(22-25)23-31(28,29)18-9-5-6-13-14(18)7-4-8-16(13)21/h4-9H,3,10-11H2,1-2H3,(H,22,23)
InChIKeyZVVRBGKOCLJDIU-UHFFFAOYSA-N
XLogP3.36
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-acetyl-3-[(5-chloronaphthalen-1-yl)sulfonylamino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?
The IUPAC name of ethyl 5-acetyl-3-[(5-chloronaphthalen-1-yl)sulfonylamino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate (CID 141232141) is ethyl 5-acetyl-3-[(5-chloronaphthalen-1-yl)sulfonylamino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate.
What is the SMILES notation for ethyl 5-acetyl-3-[(5-chloronaphthalen-1-yl)sulfonylamino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?
The canonical SMILES for ethyl 5-acetyl-3-[(5-chloronaphthalen-1-yl)sulfonylamino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate is CCOC(=O)n1nc(NS(=O)(=O)c2cccc3c(Cl)cccc23)c2c1CN(C(C)=O)C2.
What is the InChIKey of ethyl 5-acetyl-3-[(5-chloronaphthalen-1-yl)sulfonylamino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?
The InChIKey is ZVVRBGKOCLJDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O5S/c1-3-30-20(27)25-17-11-24(12(2)26)10-15(17)19(22-25)23-31(28,29)18-9-5-6-13-14(18)7-4-8-16(13)21/h4-9H,3,10-11H2,1-2H3,(H,22,23).
What are the key properties of ethyl 5-acetyl-3-[(5-chloronaphthalen-1-yl)sulfonylamino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate?
ethyl 5-acetyl-3-[(5-chloronaphthalen-1-yl)sulfonylamino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate has a molecular weight of 462.92 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-acetyl-3-[(5-chloronaphthalen-1-yl)sulfonylamino]-4,6-dihydropyrrolo[3,4-d]pyrazole-1-carboxylate is sourced from PubChem (CID 141232141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).