7-chloro-3-methylquinoline-8-carboxylic acid;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid

C23H22ClN7O9S — CID 137481730

IUPAC7-chloro-3-methylquinoline-8-carboxylic acid;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C(=O)O)cnn2C)n1.Cc1cnc2c(C(=O)O)c(Cl)ccc2c1
InChIInChI=1S/C12H14N6O7S.C11H8ClNO2/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/h4-5H,1-3H3,(H,19,20)(H2,14,15,16,17,21);2-5H,1H3,(H,14,15)
InChIKeyBETXASXDDVBUDF-UHFFFAOYSA-N
MW607.99 g/mol
LogP2.33
Rot. Bonds7

About 7-chloro-3-methylquinoline-8-carboxylic acid;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid

7-chloro-3-methylquinoline-8-carboxylic acid;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 137481730) has the molecular formula C23H22ClN7O9S and a molecular weight of 607.99 g/mol. Its IUPAC name is 7-chloro-3-methylquinoline-8-carboxylic acid;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name7-chloro-3-methylquinoline-8-carboxylic acid;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID137481730
Molecular FormulaC23H22ClN7O9S
Molecular Weight607.99 g/mol
Exact Mass607.09
IUPAC Name7-chloro-3-methylquinoline-8-carboxylic acid;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(C(=O)O)cnn2C)n1.Cc1cnc2c(C(=O)O)c(Cl)ccc2c1
InChIInChI=1S/C12H14N6O7S.C11H8ClNO2/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/h4-5H,1-3H3,(H,19,20)(H2,14,15,16,17,21);2-5H,1H3,(H,14,15)
InChIKeyBETXASXDDVBUDF-UHFFFAOYSA-N
XLogP2.33
TPSA224.82 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.99
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

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
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;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 7-chloro-3-methylquinoline-8-carboxylic acid;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid (CID 137481730) is 7-chloro-3-methylquinoline-8-carboxylic 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;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 7-chloro-3-methylquinoline-8-carboxylic acid;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid is 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;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is BETXASXDDVBUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O7S.C11H8ClNO2/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/h4-5H,1-3H3,(H,19,20)(H2,14,15,16,17,21);2-5H,1H3,(H,14,15).
What are the key properties of 7-chloro-3-methylquinoline-8-carboxylic acid;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid?
7-chloro-3-methylquinoline-8-carboxylic acid;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 607.99 g/mol, XLogP of 2.33, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-methylquinoline-8-carboxylic acid;5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 137481730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).