ethyl N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrazol-5-yl]sulfamoyl]carbamate

C8H14N6O5S — CID 136827551

IUPACethyl N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrazol-5-yl]sulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)Nc1c(C(N)=NO)cnn1C
InChIInChI=1S/C8H14N6O5S/c1-3-19-8(15)13-20(17,18)12-7-5(6(9)11-16)4-10-14(7)2/h4,12,16H,3H2,1-2H3,(H2,9,11)(H,13,15)
InChIKeyFFYMTLNGPMIRCM-UHFFFAOYSA-N
MW306.30 g/mol
LogP-1.08
Rot. Bonds5

About ethyl N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrazol-5-yl]sulfamoyl]carbamate

ethyl N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrazol-5-yl]sulfamoyl]carbamate (PubChem CID 136827551) has the molecular formula C8H14N6O5S and a molecular weight of 306.30 g/mol. Its IUPAC name is ethyl N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrazol-5-yl]sulfamoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrazol-5-yl]sulfamoyl]carbamate
PubChem CID136827551
Molecular FormulaC8H14N6O5S
Molecular Weight306.30 g/mol
Exact Mass306.07
IUPAC Nameethyl N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrazol-5-yl]sulfamoyl]carbamate
SMILESCCOC(=O)NS(=O)(=O)Nc1c(C(N)=NO)cnn1C
InChIInChI=1S/C8H14N6O5S/c1-3-19-8(15)13-20(17,18)12-7-5(6(9)11-16)4-10-14(7)2/h4,12,16H,3H2,1-2H3,(H2,9,11)(H,13,15)
InChIKeyFFYMTLNGPMIRCM-UHFFFAOYSA-N
XLogP-1.08
TPSA160.93 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrazol-5-yl]sulfamoyl]carbamate?
The IUPAC name of ethyl N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrazol-5-yl]sulfamoyl]carbamate (CID 136827551) is ethyl N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrazol-5-yl]sulfamoyl]carbamate.
What is the SMILES notation for ethyl N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrazol-5-yl]sulfamoyl]carbamate?
The canonical SMILES for ethyl N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrazol-5-yl]sulfamoyl]carbamate is CCOC(=O)NS(=O)(=O)Nc1c(C(N)=NO)cnn1C.
What is the InChIKey of ethyl N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrazol-5-yl]sulfamoyl]carbamate?
The InChIKey is FFYMTLNGPMIRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N6O5S/c1-3-19-8(15)13-20(17,18)12-7-5(6(9)11-16)4-10-14(7)2/h4,12,16H,3H2,1-2H3,(H2,9,11)(H,13,15).
What are the key properties of ethyl N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrazol-5-yl]sulfamoyl]carbamate?
ethyl N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrazol-5-yl]sulfamoyl]carbamate has a molecular weight of 306.30 g/mol, XLogP of -1.08, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-(N'-hydroxycarbamimidoyl)-1-methylpyrazol-5-yl]sulfamoyl]carbamate is sourced from PubChem (CID 136827551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).