ethyl 4-[[N-ethyl-C-(4-ethyl-3,4-dihydropyrazol-2-yl)carbonimidoyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C17H27N5O4S — CID 59339340

IUPACethyl 4-[[N-ethyl-C-(4-ethyl-3,4-dihydropyrazol-2-yl)carbonimidoyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC/N=C(/NS(=O)(=O)c1c(C)[nH]c(C(=O)OCC)c1C)N1CC(CC)C=N1
InChIInChI=1S/C17H27N5O4S/c1-6-13-9-19-22(10-13)17(18-7-2)21-27(24,25)15-11(4)14(20-12(15)5)16(23)26-8-3/h9,13,20H,6-8,10H2,1-5H3,(H,18,21)
InChIKeyLYUVNQGXCIPBSI-UHFFFAOYSA-N
MW397.50 g/mol
LogP1.79
Rot. Bonds6

About ethyl 4-[[N-ethyl-C-(4-ethyl-3,4-dihydropyrazol-2-yl)carbonimidoyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[[N-ethyl-C-(4-ethyl-3,4-dihydropyrazol-2-yl)carbonimidoyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 59339340) has the molecular formula C17H27N5O4S and a molecular weight of 397.50 g/mol. Its IUPAC name is ethyl 4-[[N-ethyl-C-(4-ethyl-3,4-dihydropyrazol-2-yl)carbonimidoyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-ethyl-C-(4-ethyl-3,4-dihydropyrazol-2-yl)carbonimidoyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID59339340
Molecular FormulaC17H27N5O4S
Molecular Weight397.50 g/mol
Exact Mass397.18
IUPAC Nameethyl 4-[[N-ethyl-C-(4-ethyl-3,4-dihydropyrazol-2-yl)carbonimidoyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCC/N=C(/NS(=O)(=O)c1c(C)[nH]c(C(=O)OCC)c1C)N1CC(CC)C=N1
InChIInChI=1S/C17H27N5O4S/c1-6-13-9-19-22(10-13)17(18-7-2)21-27(24,25)15-11(4)14(20-12(15)5)16(23)26-8-3/h9,13,20H,6-8,10H2,1-5H3,(H,18,21)
InChIKeyLYUVNQGXCIPBSI-UHFFFAOYSA-N
XLogP1.79
TPSA116.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-ethyl-C-(4-ethyl-3,4-dihydropyrazol-2-yl)carbonimidoyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[N-ethyl-C-(4-ethyl-3,4-dihydropyrazol-2-yl)carbonimidoyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 59339340) is ethyl 4-[[N-ethyl-C-(4-ethyl-3,4-dihydropyrazol-2-yl)carbonimidoyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[N-ethyl-C-(4-ethyl-3,4-dihydropyrazol-2-yl)carbonimidoyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[N-ethyl-C-(4-ethyl-3,4-dihydropyrazol-2-yl)carbonimidoyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CC/N=C(/NS(=O)(=O)c1c(C)[nH]c(C(=O)OCC)c1C)N1CC(CC)C=N1.
What is the InChIKey of ethyl 4-[[N-ethyl-C-(4-ethyl-3,4-dihydropyrazol-2-yl)carbonimidoyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is LYUVNQGXCIPBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O4S/c1-6-13-9-19-22(10-13)17(18-7-2)21-27(24,25)15-11(4)14(20-12(15)5)16(23)26-8-3/h9,13,20H,6-8,10H2,1-5H3,(H,18,21).
What are the key properties of ethyl 4-[[N-ethyl-C-(4-ethyl-3,4-dihydropyrazol-2-yl)carbonimidoyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[[N-ethyl-C-(4-ethyl-3,4-dihydropyrazol-2-yl)carbonimidoyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 397.50 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-ethyl-C-(4-ethyl-3,4-dihydropyrazol-2-yl)carbonimidoyl]sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 59339340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).