methyl 5-(butylaminocarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate

C11H18ClN5O5S — CID 129015647

IUPACmethyl 5-(butylaminocarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate
SMILESCCCCNNC(=O)NS(=O)(=O)c1c(C(=O)OC)c(Cl)nn1C
InChIInChI=1S/C11H18ClN5O5S/c1-4-5-6-13-14-11(19)16-23(20,21)9-7(10(18)22-3)8(12)15-17(9)2/h13H,4-6H2,1-3H3,(H2,14,16,19)
InChIKeyYYWKUCOQWYZXLC-UHFFFAOYSA-N
MW367.82 g/mol
LogP0.15
Rot. Bonds7

About methyl 5-(butylaminocarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate

methyl 5-(butylaminocarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate (PubChem CID 129015647) has the molecular formula C11H18ClN5O5S and a molecular weight of 367.82 g/mol. Its IUPAC name is methyl 5-(butylaminocarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(butylaminocarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate
PubChem CID129015647
Molecular FormulaC11H18ClN5O5S
Molecular Weight367.82 g/mol
Exact Mass367.07
IUPAC Namemethyl 5-(butylaminocarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate
SMILESCCCCNNC(=O)NS(=O)(=O)c1c(C(=O)OC)c(Cl)nn1C
InChIInChI=1S/C11H18ClN5O5S/c1-4-5-6-13-14-11(19)16-23(20,21)9-7(10(18)22-3)8(12)15-17(9)2/h13H,4-6H2,1-3H3,(H2,14,16,19)
InChIKeyYYWKUCOQWYZXLC-UHFFFAOYSA-N
XLogP0.15
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.82
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 methyl 5-(butylaminocarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate?
The IUPAC name of methyl 5-(butylaminocarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate (CID 129015647) is methyl 5-(butylaminocarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-(butylaminocarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate?
The canonical SMILES for methyl 5-(butylaminocarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate is CCCCNNC(=O)NS(=O)(=O)c1c(C(=O)OC)c(Cl)nn1C.
What is the InChIKey of methyl 5-(butylaminocarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate?
The InChIKey is YYWKUCOQWYZXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN5O5S/c1-4-5-6-13-14-11(19)16-23(20,21)9-7(10(18)22-3)8(12)15-17(9)2/h13H,4-6H2,1-3H3,(H2,14,16,19).
What are the key properties of methyl 5-(butylaminocarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate?
methyl 5-(butylaminocarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate has a molecular weight of 367.82 g/mol, XLogP of 0.15, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(butylaminocarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 129015647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).