ethyl 5-[(2-chloro-4-methylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylate

C13H14ClN3O4S — CID 27372846

IUPACethyl 5-[(2-chloro-4-methylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C13H14ClN3O4S/c1-3-21-13(18)9-7-15-16-12(9)22(19,20)17-11-5-4-8(2)6-10(11)14/h4-7,17H,3H2,1-2H3,(H,15,16)
InChIKeyKODBUIMRPICQNB-UHFFFAOYSA-N
MW343.79 g/mol
LogP2.35
Rot. Bonds5

About ethyl 5-[(2-chloro-4-methylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylate

ethyl 5-[(2-chloro-4-methylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylate (PubChem CID 27372846) has the molecular formula C13H14ClN3O4S and a molecular weight of 343.79 g/mol. Its IUPAC name is ethyl 5-[(2-chloro-4-methylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-chloro-4-methylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylate
PubChem CID27372846
Molecular FormulaC13H14ClN3O4S
Molecular Weight343.79 g/mol
Exact Mass343.04
IUPAC Nameethyl 5-[(2-chloro-4-methylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)Nc1ccc(C)cc1Cl
InChIInChI=1S/C13H14ClN3O4S/c1-3-21-13(18)9-7-15-16-12(9)22(19,20)17-11-5-4-8(2)6-10(11)14/h4-7,17H,3H2,1-2H3,(H,15,16)
InChIKeyKODBUIMRPICQNB-UHFFFAOYSA-N
XLogP2.35
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-chloro-4-methylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(2-chloro-4-methylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylate (CID 27372846) is ethyl 5-[(2-chloro-4-methylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(2-chloro-4-methylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(2-chloro-4-methylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1S(=O)(=O)Nc1ccc(C)cc1Cl.
What is the InChIKey of ethyl 5-[(2-chloro-4-methylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
The InChIKey is KODBUIMRPICQNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4S/c1-3-21-13(18)9-7-15-16-12(9)22(19,20)17-11-5-4-8(2)6-10(11)14/h4-7,17H,3H2,1-2H3,(H,15,16).
What are the key properties of ethyl 5-[(2-chloro-4-methylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
ethyl 5-[(2-chloro-4-methylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylate has a molecular weight of 343.79 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-chloro-4-methylphenyl)sulfamoyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 27372846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).