3-(2-hydroxyphenyl)-N-[4-[methyl(pyrimidin-2-yl)sulfamoyl]phenyl]-1H-pyrazole-5-carboxamide

C21H18N6O4S — CID 136937731

IUPAC3-(2-hydroxyphenyl)-N-[4-[methyl(pyrimidin-2-yl)sulfamoyl]phenyl]-1H-pyrazole-5-carboxamide
SMILESCN(c1ncccn1)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3O)n[nH]2)cc1
InChIInChI=1S/C21H18N6O4S/c1-27(21-22-11-4-12-23-21)32(30,31)15-9-7-14(8-10-15)24-20(29)18-13-17(25-26-18)16-5-2-3-6-19(16)28/h2-13,28H,1H3,(H,24,29)(H,25,26)
InChIKeyVAGQANLUYNSXBY-UHFFFAOYSA-N
MW450.48 g/mol
LogP2.65
Rot. Bonds6

About 3-(2-hydroxyphenyl)-N-[4-[methyl(pyrimidin-2-yl)sulfamoyl]phenyl]-1H-pyrazole-5-carboxamide

3-(2-hydroxyphenyl)-N-[4-[methyl(pyrimidin-2-yl)sulfamoyl]phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 136937731) has the molecular formula C21H18N6O4S and a molecular weight of 450.48 g/mol. Its IUPAC name is 3-(2-hydroxyphenyl)-N-[4-[methyl(pyrimidin-2-yl)sulfamoyl]phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-hydroxyphenyl)-N-[4-[methyl(pyrimidin-2-yl)sulfamoyl]phenyl]-1H-pyrazole-5-carboxamide
PubChem CID136937731
Molecular FormulaC21H18N6O4S
Molecular Weight450.48 g/mol
Exact Mass450.11
IUPAC Name3-(2-hydroxyphenyl)-N-[4-[methyl(pyrimidin-2-yl)sulfamoyl]phenyl]-1H-pyrazole-5-carboxamide
SMILESCN(c1ncccn1)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3O)n[nH]2)cc1
InChIInChI=1S/C21H18N6O4S/c1-27(21-22-11-4-12-23-21)32(30,31)15-9-7-14(8-10-15)24-20(29)18-13-17(25-26-18)16-5-2-3-6-19(16)28/h2-13,28H,1H3,(H,24,29)(H,25,26)
InChIKeyVAGQANLUYNSXBY-UHFFFAOYSA-N
XLogP2.65
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyphenyl)-N-[4-[methyl(pyrimidin-2-yl)sulfamoyl]phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(2-hydroxyphenyl)-N-[4-[methyl(pyrimidin-2-yl)sulfamoyl]phenyl]-1H-pyrazole-5-carboxamide (CID 136937731) is 3-(2-hydroxyphenyl)-N-[4-[methyl(pyrimidin-2-yl)sulfamoyl]phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-hydroxyphenyl)-N-[4-[methyl(pyrimidin-2-yl)sulfamoyl]phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2-hydroxyphenyl)-N-[4-[methyl(pyrimidin-2-yl)sulfamoyl]phenyl]-1H-pyrazole-5-carboxamide is CN(c1ncccn1)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccccc3O)n[nH]2)cc1.
What is the InChIKey of 3-(2-hydroxyphenyl)-N-[4-[methyl(pyrimidin-2-yl)sulfamoyl]phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is VAGQANLUYNSXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O4S/c1-27(21-22-11-4-12-23-21)32(30,31)15-9-7-14(8-10-15)24-20(29)18-13-17(25-26-18)16-5-2-3-6-19(16)28/h2-13,28H,1H3,(H,24,29)(H,25,26).
What are the key properties of 3-(2-hydroxyphenyl)-N-[4-[methyl(pyrimidin-2-yl)sulfamoyl]phenyl]-1H-pyrazole-5-carboxamide?
3-(2-hydroxyphenyl)-N-[4-[methyl(pyrimidin-2-yl)sulfamoyl]phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 450.48 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyphenyl)-N-[4-[methyl(pyrimidin-2-yl)sulfamoyl]phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 136937731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).