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

C13H17ClN6O7S — CID 67417073

IUPACmethyl 3-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-5-chloro-2-methyl-1H-pyrazole-5-carboxylate
SMILESCOC(=O)C1(Cl)C=C(S(=O)(=O)N(C(N)=O)c2nc(OC)cc(OC)n2)N(C)N1
InChIInChI=1S/C13H17ClN6O7S/c1-19-9(6-13(14,18-19)10(21)27-4)28(23,24)20(11(15)22)12-16-7(25-2)5-8(17-12)26-3/h5-6,18H,1-4H3,(H2,15,22)
InChIKeyNHTAQZIYTXTQQD-UHFFFAOYSA-N
MW436.83 g/mol
LogP-0.89
Rot. Bonds6

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

methyl 3-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-5-chloro-2-methyl-1H-pyrazole-5-carboxylate (PubChem CID 67417073) has the molecular formula C13H17ClN6O7S and a molecular weight of 436.83 g/mol. Its IUPAC name is methyl 3-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-5-chloro-2-methyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-5-chloro-2-methyl-1H-pyrazole-5-carboxylate
PubChem CID67417073
Molecular FormulaC13H17ClN6O7S
Molecular Weight436.83 g/mol
Exact Mass436.06
IUPAC Namemethyl 3-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-5-chloro-2-methyl-1H-pyrazole-5-carboxylate
SMILESCOC(=O)C1(Cl)C=C(S(=O)(=O)N(C(N)=O)c2nc(OC)cc(OC)n2)N(C)N1
InChIInChI=1S/C13H17ClN6O7S/c1-19-9(6-13(14,18-19)10(21)27-4)28(23,24)20(11(15)22)12-16-7(25-2)5-8(17-12)26-3/h5-6,18H,1-4H3,(H2,15,22)
InChIKeyNHTAQZIYTXTQQD-UHFFFAOYSA-N
XLogP-0.89
TPSA166.28 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.83
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
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 3-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-5-chloro-2-methyl-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-5-chloro-2-methyl-1H-pyrazole-5-carboxylate (CID 67417073) is methyl 3-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-5-chloro-2-methyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-5-chloro-2-methyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-5-chloro-2-methyl-1H-pyrazole-5-carboxylate is COC(=O)C1(Cl)C=C(S(=O)(=O)N(C(N)=O)c2nc(OC)cc(OC)n2)N(C)N1.
What is the InChIKey of methyl 3-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-5-chloro-2-methyl-1H-pyrazole-5-carboxylate?
The InChIKey is NHTAQZIYTXTQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN6O7S/c1-19-9(6-13(14,18-19)10(21)27-4)28(23,24)20(11(15)22)12-16-7(25-2)5-8(17-12)26-3/h5-6,18H,1-4H3,(H2,15,22).
What are the key properties of methyl 3-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-5-chloro-2-methyl-1H-pyrazole-5-carboxylate?
methyl 3-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-5-chloro-2-methyl-1H-pyrazole-5-carboxylate has a molecular weight of 436.83 g/mol, XLogP of -0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[carbamoyl-(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]-5-chloro-2-methyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 67417073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).