2-[(2-methylpropan-2-yl)oxy]ethyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate

C12H21N3O5S — CID 115943104

IUPAC2-[(2-methylpropan-2-yl)oxy]ethyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
SMILESCCc1[nH]nc(C(=O)OCCOC(C)(C)C)c1S(N)(=O)=O
InChIInChI=1S/C12H21N3O5S/c1-5-8-10(21(13,17)18)9(15-14-8)11(16)19-6-7-20-12(2,3)4/h5-7H2,1-4H3,(H,14,15)(H2,13,17,18)
InChIKeyIRMNBRHSSJFQBY-UHFFFAOYSA-N
MW319.38 g/mol
LogP0.59
Rot. Bonds6

About 2-[(2-methylpropan-2-yl)oxy]ethyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate

2-[(2-methylpropan-2-yl)oxy]ethyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate (PubChem CID 115943104) has the molecular formula C12H21N3O5S and a molecular weight of 319.38 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]ethyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]ethyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
PubChem CID115943104
Molecular FormulaC12H21N3O5S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Name2-[(2-methylpropan-2-yl)oxy]ethyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
SMILESCCc1[nH]nc(C(=O)OCCOC(C)(C)C)c1S(N)(=O)=O
InChIInChI=1S/C12H21N3O5S/c1-5-8-10(21(13,17)18)9(15-14-8)11(16)19-6-7-20-12(2,3)4/h5-7H2,1-4H3,(H,14,15)(H2,13,17,18)
InChIKeyIRMNBRHSSJFQBY-UHFFFAOYSA-N
XLogP0.59
TPSA124.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
CID 65381828
ethyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
CID 65379797
3,3-dimethylbutyl 5-propyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
CID 66226690
2-methoxyethyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
CID 65373730
cyclopentylmethyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate
CID 66324440
butyl 4-chlorosulfonyl-5-ethyl-1H-pyrazole-3-carboxylate
CID 65396345
5-ethyl-N-methyl-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 65375595
N-(2,2-dimethylbutyl)-5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 103465781
N-(2-ethoxyethyl)-5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 65387027
N-(2,2-dimethylpropyl)-5-propyl-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 65387817
5-ethyl-N-(2-methylsulfonylethyl)-4-sulfamoyl-1H-pyrazole-3-carboxamide
CID 65386269
5-ethyl-4-sulfamoyl-N-(3,3,3-trifluoropropyl)-1H-pyrazole-3-carboxamide
CID 65387330

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate (CID 115943104) is 2-[(2-methylpropan-2-yl)oxy]ethyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]ethyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]ethyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate is CCc1[nH]nc(C(=O)OCCOC(C)(C)C)c1S(N)(=O)=O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]ethyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate?
The InChIKey is IRMNBRHSSJFQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5S/c1-5-8-10(21(13,17)18)9(15-14-8)11(16)19-6-7-20-12(2,3)4/h5-7H2,1-4H3,(H,14,15)(H2,13,17,18).
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]ethyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate?
2-[(2-methylpropan-2-yl)oxy]ethyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate has a molecular weight of 319.38 g/mol, XLogP of 0.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]ethyl 5-ethyl-4-sulfamoyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 115943104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).