1-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid

C12H16N6O7S — CID 22257140

IUPAC1-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)N2C=C(C(=O)O)CN2C)n1
InChIInChI=1S/C12H16N6O7S/c1-17-5-7(10(19)20)6-18(17)26(22,23)16-12(21)15-11-13-8(24-2)4-9(14-11)25-3/h4,6H,5H2,1-3H3,(H,19,20)(H2,13,14,15,16,21)
InChIKeyKVKKMFNVUPTADC-UHFFFAOYSA-N
MW388.36 g/mol
LogP-1.01
Rot. Bonds6

About 1-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid

1-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid (PubChem CID 22257140) has the molecular formula C12H16N6O7S and a molecular weight of 388.36 g/mol. Its IUPAC name is 1-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid
PubChem CID22257140
Molecular FormulaC12H16N6O7S
Molecular Weight388.36 g/mol
Exact Mass388.08
IUPAC Name1-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)N2C=C(C(=O)O)CN2C)n1
InChIInChI=1S/C12H16N6O7S/c1-17-5-7(10(19)20)6-18(17)26(22,23)16-12(21)15-11-13-8(24-2)4-9(14-11)25-3/h4,6H,5H2,1-3H3,(H,19,20)(H2,13,14,15,16,21)
InChIKeyKVKKMFNVUPTADC-UHFFFAOYSA-N
XLogP-1.01
TPSA163.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 5-1.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid (CID 22257140) is 1-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid is COc1cc(OC)nc(NC(=O)NS(=O)(=O)N2C=C(C(=O)O)CN2C)n1.
What is the InChIKey of 1-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid?
The InChIKey is KVKKMFNVUPTADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O7S/c1-17-5-7(10(19)20)6-18(17)26(22,23)16-12(21)15-11-13-8(24-2)4-9(14-11)25-3/h4,6H,5H2,1-3H3,(H,19,20)(H2,13,14,15,16,21).
What are the key properties of 1-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid?
1-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid has a molecular weight of 388.36 g/mol, XLogP of -1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 22257140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).