methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1H-pyrazole-5-carboxylate

C13H17ClN6O7S — CID 22235198

IUPACmethyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1H-pyrazole-5-carboxylate
SMILESCOC(=O)C1(Cl)C=C(S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2)N(C)N1
InChIInChI=1S/C13H17ClN6O7S/c1-20-9(6-13(14,19-20)10(21)27-4)28(23,24)18-12(22)17-11-15-7(25-2)5-8(16-11)26-3/h5-6,19H,1-4H3,(H2,15,16,17,18,22)
InChIKeyWQKNPQJFTFBHEA-UHFFFAOYSA-N
MW436.83 g/mol
LogP-0.66
Rot. Bonds6

About methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1H-pyrazole-5-carboxylate

methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1H-pyrazole-5-carboxylate (PubChem CID 22235198) has the molecular formula C13H17ClN6O7S and a molecular weight of 436.83 g/mol. Its IUPAC name is methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1H-pyrazole-5-carboxylate
PubChem CID22235198
Molecular FormulaC13H17ClN6O7S
Molecular Weight436.83 g/mol
Exact Mass436.06
IUPAC Namemethyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1H-pyrazole-5-carboxylate
SMILESCOC(=O)C1(Cl)C=C(S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2)N(C)N1
InChIInChI=1S/C13H17ClN6O7S/c1-20-9(6-13(14,19-20)10(21)27-4)28(23,24)18-12(22)17-11-15-7(25-2)5-8(16-11)26-3/h5-6,19H,1-4H3,(H2,15,16,17,18,22)
InChIKeyWQKNPQJFTFBHEA-UHFFFAOYSA-N
XLogP-0.66
TPSA161.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.83
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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 methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1H-pyrazole-5-carboxylate (CID 22235198) is methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1H-pyrazole-5-carboxylate is COC(=O)C1(Cl)C=C(S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2)N(C)N1.
What is the InChIKey of methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1H-pyrazole-5-carboxylate?
The InChIKey is WQKNPQJFTFBHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6O7S/c1-20-9(6-13(14,19-20)10(21)27-4)28(23,24)18-12(22)17-11-15-7(25-2)5-8(16-11)26-3/h5-6,19H,1-4H3,(H2,15,16,17,18,22).
What are the key properties of methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1H-pyrazole-5-carboxylate?
methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1H-pyrazole-5-carboxylate has a molecular weight of 436.83 g/mol, XLogP of -0.66, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-2-methyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 22235198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).