3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid;methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate

C25H28Cl2N12O14S2 — CID 155345882

IUPAC3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid;methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(Cl)nn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C(=O)O)c(Cl)nn2C)n1
InChIInChI=1S/C13H15ClN6O7S.C12H13ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3;1-19-9(7(10(20)21)8(13)17-19)27(23,24)18-12(22)16-11-14-5(25-2)4-6(15-11)26-3/h5H,1-4H3,(H2,15,16,17,19,22);4H,1-3H3,(H,20,21)(H2,14,15,16,18,22)
InChIKeyLNDJEPBIHIWZAB-UHFFFAOYSA-N
MW855.61 g/mol
LogP0.27
Rot. Bonds12

About 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid;methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate

3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid;methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate (PubChem CID 155345882) has the molecular formula C25H28Cl2N12O14S2 and a molecular weight of 855.61 g/mol. Its IUPAC name is 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid;methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid;methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
PubChem CID155345882
Molecular FormulaC25H28Cl2N12O14S2
Molecular Weight855.61 g/mol
Exact Mass854.07
IUPAC Name3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid;methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
SMILESCOC(=O)c1c(Cl)nn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C(=O)O)c(Cl)nn2C)n1
InChIInChI=1S/C13H15ClN6O7S.C12H13ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3;1-19-9(7(10(20)21)8(13)17-19)27(23,24)18-12(22)16-11-14-5(25-2)4-6(15-11)26-3/h5H,1-4H3,(H2,15,16,17,19,22);4H,1-3H3,(H,20,21)(H2,14,15,16,18,22)
InChIKeyLNDJEPBIHIWZAB-UHFFFAOYSA-N
XLogP0.27
TPSA338.26 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.61
LogP ≤ 50.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid;methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chloro-1,4-dimethylpyrazol-5-yl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 91269857
[3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate
CID 22074860
1-(2-chloro-6-propoxyimidazo[1,2-b]pyridazin-3-yl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 14422335
2-chloropyrazine;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
CID 139391187
methyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 13364392
7-chloro-3-methylquinoline-8-carboxylic acid;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
CID 137481730
[5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate
CID 23158784
1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea
CID 19607508
methyl 5-(butylcarbamoylsulfamoyl)-3-chloro-1-methylpyrazole-4-carboxylate
CID 126740780
7-chloro-3-methylquinoline-8-carboxylic acid;3,6-dichloro-2-methoxybenzoic acid;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
CID 137481748
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-methylpyrazol-3-yl)sulfonylurea;methyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate
CID 160651983
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-6-methoxypyridine-3-carboxylic acid
CID 21273967

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid;methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate?
The IUPAC name of 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid;methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate (CID 155345882) is 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid;methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid;methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid;methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate is COC(=O)c1c(Cl)nn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C(=O)O)c(Cl)nn2C)n1.
What is the InChIKey of 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid;methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate?
The InChIKey is LNDJEPBIHIWZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN6O7S.C12H13ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3;1-19-9(7(10(20)21)8(13)17-19)27(23,24)18-12(22)16-11-14-5(25-2)4-6(15-11)26-3/h5H,1-4H3,(H2,15,16,17,19,22);4H,1-3H3,(H,20,21)(H2,14,15,16,18,22).
What are the key properties of 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid;methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate?
3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid;methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate has a molecular weight of 855.61 g/mol, XLogP of 0.27, 12 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid;methyl 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 155345882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).