3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1,2-dimethyl-3H-pyrazole-4-carboxylic acid

C13H17ClN6O7S — CID 66868303

IUPAC3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1,2-dimethyl-3H-pyrazole-4-carboxylic acid
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)C2=C(C(=O)O)C(Cl)N(C)N2C)n1
InChIInChI=1S/C13H17ClN6O7S/c1-19-9(14)8(11(21)22)10(20(19)2)28(24,25)18-13(23)17-12-15-6(26-3)5-7(16-12)27-4/h5,9H,1-4H3,(H,21,22)(H2,15,16,17,18,23)
InChIKeyODYTUEBCHATTDP-UHFFFAOYSA-N
MW436.83 g/mol
LogP-0.40
Rot. Bonds6

About 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1,2-dimethyl-3H-pyrazole-4-carboxylic acid

3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1,2-dimethyl-3H-pyrazole-4-carboxylic acid (PubChem CID 66868303) has the molecular formula C13H17ClN6O7S and a molecular weight of 436.83 g/mol. Its IUPAC name is 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1,2-dimethyl-3H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1,2-dimethyl-3H-pyrazole-4-carboxylic acid
PubChem CID66868303
Molecular FormulaC13H17ClN6O7S
Molecular Weight436.83 g/mol
Exact Mass436.06
IUPAC Name3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1,2-dimethyl-3H-pyrazole-4-carboxylic acid
SMILESCOc1cc(OC)nc(NC(=O)NS(=O)(=O)C2=C(C(=O)O)C(Cl)N(C)N2C)n1
InChIInChI=1S/C13H17ClN6O7S/c1-19-9(14)8(11(21)22)10(20(19)2)28(24,25)18-13(23)17-12-15-6(26-3)5-7(16-12)27-4/h5,9H,1-4H3,(H,21,22)(H2,15,16,17,18,23)
InChIKeyODYTUEBCHATTDP-UHFFFAOYSA-N
XLogP-0.40
TPSA163.29 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.83
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1,2-dimethyl-3H-pyrazole-4-carboxylic acid?
The IUPAC name of 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1,2-dimethyl-3H-pyrazole-4-carboxylic acid (CID 66868303) is 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1,2-dimethyl-3H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1,2-dimethyl-3H-pyrazole-4-carboxylic acid?
The canonical SMILES for 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1,2-dimethyl-3H-pyrazole-4-carboxylic acid is COc1cc(OC)nc(NC(=O)NS(=O)(=O)C2=C(C(=O)O)C(Cl)N(C)N2C)n1.
What is the InChIKey of 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1,2-dimethyl-3H-pyrazole-4-carboxylic acid?
The InChIKey is ODYTUEBCHATTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6O7S/c1-19-9(14)8(11(21)22)10(20(19)2)28(24,25)18-13(23)17-12-15-6(26-3)5-7(16-12)27-4/h5,9H,1-4H3,(H,21,22)(H2,15,16,17,18,23).
What are the key properties of 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1,2-dimethyl-3H-pyrazole-4-carboxylic acid?
3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1,2-dimethyl-3H-pyrazole-4-carboxylic acid has a molecular weight of 436.83 g/mol, XLogP of -0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1,2-dimethyl-3H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 66868303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).