methyl 4-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-1-ethyl-3-methylpyrazole-5-carboxylate

C17H21ClN4O5S — CID 75398669

IUPACmethyl 4-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-1-ethyl-3-methylpyrazole-5-carboxylate
SMILESCCn1nc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1C(=O)OC
InChIInChI=1S/C17H21ClN4O5S/c1-6-22-15(17(24)27-5)14(10(2)20-22)19-16(23)11-7-8-12(18)13(9-11)28(25,26)21(3)4/h7-9H,6H2,1-5H3,(H,19,23)
InChIKeyRFONSVQUNQMKAP-UHFFFAOYSA-N
MW428.90 g/mol
LogP2.15
Rot. Bonds6

About methyl 4-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-1-ethyl-3-methylpyrazole-5-carboxylate

methyl 4-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-1-ethyl-3-methylpyrazole-5-carboxylate (PubChem CID 75398669) has the molecular formula C17H21ClN4O5S and a molecular weight of 428.90 g/mol. Its IUPAC name is methyl 4-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-1-ethyl-3-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-1-ethyl-3-methylpyrazole-5-carboxylate
PubChem CID75398669
Molecular FormulaC17H21ClN4O5S
Molecular Weight428.90 g/mol
Exact Mass428.09
IUPAC Namemethyl 4-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-1-ethyl-3-methylpyrazole-5-carboxylate
SMILESCCn1nc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1C(=O)OC
InChIInChI=1S/C17H21ClN4O5S/c1-6-22-15(17(24)27-5)14(10(2)20-22)19-16(23)11-7-8-12(18)13(9-11)28(25,26)21(3)4/h7-9H,6H2,1-5H3,(H,19,23)
InChIKeyRFONSVQUNQMKAP-UHFFFAOYSA-N
XLogP2.15
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.90
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-1-ethyl-3-methylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-1-ethyl-3-methylpyrazole-5-carboxylate (CID 75398669) is methyl 4-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-1-ethyl-3-methylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-1-ethyl-3-methylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-1-ethyl-3-methylpyrazole-5-carboxylate is CCn1nc(C)c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)C)c2)c1C(=O)OC.
What is the InChIKey of methyl 4-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-1-ethyl-3-methylpyrazole-5-carboxylate?
The InChIKey is RFONSVQUNQMKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O5S/c1-6-22-15(17(24)27-5)14(10(2)20-22)19-16(23)11-7-8-12(18)13(9-11)28(25,26)21(3)4/h7-9H,6H2,1-5H3,(H,19,23).
What are the key properties of methyl 4-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-1-ethyl-3-methylpyrazole-5-carboxylate?
methyl 4-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-1-ethyl-3-methylpyrazole-5-carboxylate has a molecular weight of 428.90 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-chloro-3-(dimethylsulfamoyl)benzoyl]amino]-1-ethyl-3-methylpyrazole-5-carboxylate is sourced from PubChem (CID 75398669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).