ethyl 5-chlorosulfonyl-1-(dimethylcarbamoyl)pyrazole-4-carboxylate

C9H12ClN3O5S — CID 15933828

IUPACethyl 5-chlorosulfonyl-1-(dimethylcarbamoyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(=O)N(C)C)c1S(=O)(=O)Cl
InChIInChI=1S/C9H12ClN3O5S/c1-4-18-8(14)6-5-11-13(9(15)12(2)3)7(6)19(10,16)17/h5H,4H2,1-3H3
InChIKeyMHPBHJSNRTVBLO-UHFFFAOYSA-N
MW309.73 g/mol
LogP0.52
Rot. Bonds3

About ethyl 5-chlorosulfonyl-1-(dimethylcarbamoyl)pyrazole-4-carboxylate

ethyl 5-chlorosulfonyl-1-(dimethylcarbamoyl)pyrazole-4-carboxylate (PubChem CID 15933828) has the molecular formula C9H12ClN3O5S and a molecular weight of 309.73 g/mol. Its IUPAC name is ethyl 5-chlorosulfonyl-1-(dimethylcarbamoyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-chlorosulfonyl-1-(dimethylcarbamoyl)pyrazole-4-carboxylate
PubChem CID15933828
Molecular FormulaC9H12ClN3O5S
Molecular Weight309.73 g/mol
Exact Mass309.02
IUPAC Nameethyl 5-chlorosulfonyl-1-(dimethylcarbamoyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(=O)N(C)C)c1S(=O)(=O)Cl
InChIInChI=1S/C9H12ClN3O5S/c1-4-18-8(14)6-5-11-13(9(15)12(2)3)7(6)19(10,16)17/h5H,4H2,1-3H3
InChIKeyMHPBHJSNRTVBLO-UHFFFAOYSA-N
XLogP0.52
TPSA98.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.73
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-(chlorosulfonyl)-1-methyl-1H-pyrazole-4-carboxylate
CID 10977963
Ethyl 1-methyl-5-sulfamoyl-1H-pyrazole-4-carboxylate
CID 13364389
Ethyl 1-(fluoromethyl)-5-sulfamoylpyrazole-4-carboxylate
CID 14616554
4-Ethoxycarbonyl-1-(fluoromethyl)pyrazole-5-sulfinate
CID 21779461
ethyl 5-(fluorosulfonyl)-1-methyl-1H-pyrazole-4-carboxylate
CID 165460619
1H-Pyrazole-4-carboxylic acid, 3-(chlorosulfonyl)-1-methyl-, ethyl ester
CID 13329097
N-(n-butylcarbamoyl)-4-ethoxycarbonyl-1-methylpyrazole-5-sulfonamide
CID 13364390
Ethyl 1-(methoxymethyl)-5-sulfamoylpyrazole-4-carboxylate
CID 13726847
Ethyl 5-chlorosulfonyl-1-(2-ethoxy-2-oxoethyl)pyrazole-4-carboxylate
CID 13726851
1-Methyl-4-ethoxycarbonylpyrazol-5-sulfonylisocyanate
CID 15346498
Ethyl 5-chlorosulfonyl-1-(methoxymethyl)pyrazole-4-carboxylate
CID 15933827
Ethyl 1-butyl-5-sulfamoylpyrazole-4-carboxylate
CID 15933831

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chlorosulfonyl-1-(dimethylcarbamoyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-chlorosulfonyl-1-(dimethylcarbamoyl)pyrazole-4-carboxylate (CID 15933828) is ethyl 5-chlorosulfonyl-1-(dimethylcarbamoyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-chlorosulfonyl-1-(dimethylcarbamoyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-chlorosulfonyl-1-(dimethylcarbamoyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C(=O)N(C)C)c1S(=O)(=O)Cl.
What is the InChIKey of ethyl 5-chlorosulfonyl-1-(dimethylcarbamoyl)pyrazole-4-carboxylate?
The InChIKey is MHPBHJSNRTVBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O5S/c1-4-18-8(14)6-5-11-13(9(15)12(2)3)7(6)19(10,16)17/h5H,4H2,1-3H3.
What are the key properties of ethyl 5-chlorosulfonyl-1-(dimethylcarbamoyl)pyrazole-4-carboxylate?
ethyl 5-chlorosulfonyl-1-(dimethylcarbamoyl)pyrazole-4-carboxylate has a molecular weight of 309.73 g/mol, XLogP of 0.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chlorosulfonyl-1-(dimethylcarbamoyl)pyrazole-4-carboxylate is sourced from PubChem (CID 15933828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).