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

C13H17ClN6O7S — CID 67569488

IUPAC5-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-chloro-1,2-dimethyl-3H-pyrazole-4-carboxylic acid
SMILESCOc1cc(OC)nc(N(C(N)=O)S(=O)(=O)C2=C(C(=O)O)C(Cl)N(C)N2C)n1
InChIInChI=1S/C13H17ClN6O7S/c1-18-9(14)8(11(21)22)10(19(18)2)28(24,25)20(12(15)23)13-16-6(26-3)5-7(17-13)27-4/h5,9H,1-4H3,(H2,15,23)(H,21,22)
InChIKeyXJSJPBWOQVPTTI-UHFFFAOYSA-N
MW436.83 g/mol
LogP-0.64
Rot. Bonds6

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

5-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-chloro-1,2-dimethyl-3H-pyrazole-4-carboxylic acid (PubChem CID 67569488) has the molecular formula C13H17ClN6O7S and a molecular weight of 436.83 g/mol. Its IUPAC name is 5-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-chloro-1,2-dimethyl-3H-pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-chloro-1,2-dimethyl-3H-pyrazole-4-carboxylic acid
PubChem CID67569488
Molecular FormulaC13H17ClN6O7S
Molecular Weight436.83 g/mol
Exact Mass436.06
IUPAC Name5-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-chloro-1,2-dimethyl-3H-pyrazole-4-carboxylic acid
SMILESCOc1cc(OC)nc(N(C(N)=O)S(=O)(=O)C2=C(C(=O)O)C(Cl)N(C)N2C)n1
InChIInChI=1S/C13H17ClN6O7S/c1-18-9(14)8(11(21)22)10(19(18)2)28(24,25)20(12(15)23)13-16-6(26-3)5-7(17-13)27-4/h5,9H,1-4H3,(H2,15,23)(H,21,22)
InChIKeyXJSJPBWOQVPTTI-UHFFFAOYSA-N
XLogP-0.64
TPSA168.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.83
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-chloro-1,2-dimethyl-3H-pyrazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-chloro-1,2-dimethyl-3H-pyrazole-4-carboxylic acid?
The IUPAC name of 5-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-chloro-1,2-dimethyl-3H-pyrazole-4-carboxylic acid (CID 67569488) is 5-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-chloro-1,2-dimethyl-3H-pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-chloro-1,2-dimethyl-3H-pyrazole-4-carboxylic acid?
The canonical SMILES for 5-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-chloro-1,2-dimethyl-3H-pyrazole-4-carboxylic acid is COc1cc(OC)nc(N(C(N)=O)S(=O)(=O)C2=C(C(=O)O)C(Cl)N(C)N2C)n1.
What is the InChIKey of 5-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-chloro-1,2-dimethyl-3H-pyrazole-4-carboxylic acid?
The InChIKey is XJSJPBWOQVPTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6O7S/c1-18-9(14)8(11(21)22)10(19(18)2)28(24,25)20(12(15)23)13-16-6(26-3)5-7(17-13)27-4/h5,9H,1-4H3,(H2,15,23)(H,21,22).
What are the key properties of 5-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-chloro-1,2-dimethyl-3H-pyrazole-4-carboxylic acid?
5-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-chloro-1,2-dimethyl-3H-pyrazole-4-carboxylic acid has a molecular weight of 436.83 g/mol, XLogP of -0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-3-chloro-1,2-dimethyl-3H-pyrazole-4-carboxylic acid is sourced from PubChem (CID 67569488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).