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

C13H17N5O7S — CID 18706124

IUPAC1-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid
SMILESCOc1cc(NC(=O)NS(=O)(=O)N2C=C(C(=O)O)CN2C)nc(OC)c1
InChIInChI=1S/C13H17N5O7S/c1-17-6-8(12(19)20)7-18(17)26(22,23)16-13(21)15-10-4-9(24-2)5-11(14-10)25-3/h4-5,7H,6H2,1-3H3,(H,19,20)(H2,14,15,16,21)
InChIKeyLJSULXVWXUSOKX-UHFFFAOYSA-N
MW387.37 g/mol
LogP-0.40
Rot. Bonds6

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

1-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid (PubChem CID 18706124) has the molecular formula C13H17N5O7S and a molecular weight of 387.37 g/mol. Its IUPAC name is 1-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid
PubChem CID18706124
Molecular FormulaC13H17N5O7S
Molecular Weight387.37 g/mol
Exact Mass387.08
IUPAC Name1-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid
SMILESCOc1cc(NC(=O)NS(=O)(=O)N2C=C(C(=O)O)CN2C)nc(OC)c1
InChIInChI=1S/C13H17N5O7S/c1-17-6-8(12(19)20)7-18(17)26(22,23)16-13(21)15-10-4-9(24-2)5-11(14-10)25-3/h4-5,7H,6H2,1-3H3,(H,19,20)(H2,14,15,16,21)
InChIKeyLJSULXVWXUSOKX-UHFFFAOYSA-N
XLogP-0.40
TPSA150.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid (CID 18706124) is 1-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid is COc1cc(NC(=O)NS(=O)(=O)N2C=C(C(=O)O)CN2C)nc(OC)c1.
What is the InChIKey of 1-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid?
The InChIKey is LJSULXVWXUSOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O7S/c1-17-6-8(12(19)20)7-18(17)26(22,23)16-13(21)15-10-4-9(24-2)5-11(14-10)25-3/h4-5,7H,6H2,1-3H3,(H,19,20)(H2,14,15,16,21).
What are the key properties of 1-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid?
1-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid has a molecular weight of 387.37 g/mol, XLogP of -0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,6-dimethoxy-2-pyridinyl)carbamoylsulfamoyl]-2-methyl-3H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 18706124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).