methyl 5-chlorosulfonyl-1H-pyrazole-4-carboxylate

C5H5ClN2O4S — CID 18363150

IUPACmethyl 5-chlorosulfonyl-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1cn[nH]c1S(=O)(=O)Cl
InChIInChI=1S/C5H5ClN2O4S/c1-12-5(9)3-2-7-8-4(3)13(6,10)11/h2H,1H3,(H,7,8)
InChIKeyJUPRTCJWTVXBNZ-UHFFFAOYSA-N
MW224.62 g/mol
LogP0.12
Rot. Bonds2

About methyl 5-chlorosulfonyl-1H-pyrazole-4-carboxylate

methyl 5-chlorosulfonyl-1H-pyrazole-4-carboxylate (PubChem CID 18363150) has the molecular formula C5H5ClN2O4S and a molecular weight of 224.62 g/mol. Its IUPAC name is methyl 5-chlorosulfonyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-chlorosulfonyl-1H-pyrazole-4-carboxylate
PubChem CID18363150
Molecular FormulaC5H5ClN2O4S
Molecular Weight224.62 g/mol
Exact Mass223.97
IUPAC Namemethyl 5-chlorosulfonyl-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1cn[nH]c1S(=O)(=O)Cl
InChIInChI=1S/C5H5ClN2O4S/c1-12-5(9)3-2-7-8-4(3)13(6,10)11/h2H,1H3,(H,7,8)
InChIKeyJUPRTCJWTVXBNZ-UHFFFAOYSA-N
XLogP0.12
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.62
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(pyridin-2-ylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 23055541
ethyl 5-[(1-methoxy-1-oxopropan-2-yl)sulfamoyl]-1H-pyrazole-4-carboxylate
CID 60713652
ethyl 5-(butan-2-ylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 60712845
methyl 4-bromo-5-chlorosulfonyl-1H-pyrazole-3-carboxylate
CID 165462973
ethyl 5-(dimethylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 51330519
ethyl 5-(1-hydroxypentan-3-ylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 115755167
methyl 5-[[(E)-3-methoxy-3-oxoprop-1-enyl]amino]-1H-pyrazole-4-carboxylate
CID 122388262
ethyl 5-(2-methylbutan-2-ylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 60713518
ethyl 5-(cyclopropylmethylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 60727337
ethyl 5-(prop-2-ynylsulfamoyl)-1H-pyrazole-4-carboxylate
CID 60713581
ethyl 5-[(2-amino-2-oxoethoxy)sulfamoyl]-1H-pyrazole-4-carboxylate
CID 112672393
5-[(1-hydroxy-3-methoxypropan-2-yl)sulfamoyl]-1H-pyrazole-4-carboxylic acid
CID 106185878

Frequently Asked Questions

What is the IUPAC name of methyl 5-chlorosulfonyl-1H-pyrazole-4-carboxylate?
The IUPAC name of methyl 5-chlorosulfonyl-1H-pyrazole-4-carboxylate (CID 18363150) is methyl 5-chlorosulfonyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-chlorosulfonyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-chlorosulfonyl-1H-pyrazole-4-carboxylate is COC(=O)c1cn[nH]c1S(=O)(=O)Cl.
What is the InChIKey of methyl 5-chlorosulfonyl-1H-pyrazole-4-carboxylate?
The InChIKey is JUPRTCJWTVXBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN2O4S/c1-12-5(9)3-2-7-8-4(3)13(6,10)11/h2H,1H3,(H,7,8).
What are the key properties of methyl 5-chlorosulfonyl-1H-pyrazole-4-carboxylate?
methyl 5-chlorosulfonyl-1H-pyrazole-4-carboxylate has a molecular weight of 224.62 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chlorosulfonyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 18363150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).