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

C31H28Cl3N7O12S — CID 137481748

IUPAC7-chloro-3-methylquinoline-8-carboxylic acid;3,6-dichloro-2-methoxybenzoic acid;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)O.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C(=O)O)cnn2C)n1.Cc1cnc2c(C(=O)O)c(Cl)ccc2c1
InChIInChI=1S/C12H14N6O7S.C11H8ClNO2.C8H6Cl2O3/c1-18-9(6(5-13-18)10(19)20)26(22,23)17-12(21)16-11-14-7(24-2)4-8(15-11)25-3;1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h4-5H,1-3H3,(H,19,20)(H2,14,15,16,17,21);2-5H,1H3,(H,14,15);2-3H,1H3,(H,11,12)
InChIKeySEYSJDVIICHAOP-UHFFFAOYSA-N
MW829.03 g/mol
LogP5.03
Rot. Bonds9

About 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

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 (PubChem CID 137481748) has the molecular formula C31H28Cl3N7O12S and a molecular weight of 829.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-chloro-3-methylquinoline-8-carboxylic acid;3,6-dichloro-2-methoxybenzoic acid;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID137481748
Molecular FormulaC31H28Cl3N7O12S
Molecular Weight829.03 g/mol
Exact Mass827.06
IUPAC Name7-chloro-3-methylquinoline-8-carboxylic acid;3,6-dichloro-2-methoxybenzoic acid;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOc1c(Cl)ccc(Cl)c1C(=O)O.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C(=O)O)cnn2C)n1.Cc1cnc2c(C(=O)O)c(Cl)ccc2c1
InChIInChI=1S/C12H14N6O7S.C11H8ClNO2.C8H6Cl2O3/c1-18-9(6(5-13-18)10(19)20)26(22,23)17-12(21)16-11-14-7(24-2)4-8(15-11)25-3;1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h4-5H,1-3H3,(H,19,20)(H2,14,15,16,17,21);2-5H,1H3,(H,14,15);2-3H,1H3,(H,11,12)
InChIKeySEYSJDVIICHAOP-UHFFFAOYSA-N
XLogP5.03
TPSA271.35 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.03
LogP ≤ 55.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

7-chloro-3-methylquinoline-8-carboxylic acid;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
CID 137481730
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
5-[(4,6-dimethoxy-1,3,5-triazin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
CID 23037854
ethyl 5-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylate
CID 13364395
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
7-chloro-3-methylquinoline-8-carboxylic acid;hydrochloride
CID 174825342
[5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazol-4-yl] methyl carbonate
CID 23158784
1-(3-chloro-1,4-dimethylpyrazol-5-yl)sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea
CID 91269857
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(2-methylpyrazol-3-yl)sulfonylurea;methyl 5-chlorosulfonyl-1-methylpyrazole-4-carboxylate
CID 160651983
1-(4-methoxy-6-methylpyrimidin-2-yl)-3-(1-methyl-4-prop-1-enylpyrazol-5-yl)sulfonylurea
CID 54526151
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-6-methoxypyridine-3-carboxylic acid
CID 21273967

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(Cl)ccc(Cl)c1C(=O)O.COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C(=O)O)cnn2C)n1.Cc1cnc2c(C(=O)O)c(Cl)ccc2c1.
What is the InChIKey of 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?
The InChIKey is SEYSJDVIICHAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O7S.C11H8ClNO2.C8H6Cl2O3/c1-18-9(6(5-13-18)10(19)20)26(22,23)17-12(21)16-11-14-7(24-2)4-8(15-11)25-3;1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6;1-13-7-5(10)3-2-4(9)6(7)8(11)12/h4-5H,1-3H3,(H,19,20)(H2,14,15,16,17,21);2-5H,1H3,(H,14,15);2-3H,1H3,(H,11,12).
What are the key properties of 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?
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 has a molecular weight of 829.03 g/mol, XLogP of 5.03, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137481748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).