2-hydroxy-5-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid

C12H13N3O5S — CID 61004287

IUPAC2-hydroxy-5-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid
SMILESCc1[nH]ncc1CNS(=O)(=O)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C12H13N3O5S/c1-7-8(5-13-15-7)6-14-21(19,20)9-2-3-11(16)10(4-9)12(17)18/h2-5,14,16H,6H2,1H3,(H,13,15)(H,17,18)
InChIKeyTXNBPUODJLFVBK-UHFFFAOYSA-N
MW311.32 g/mol
LogP0.60
Rot. Bonds5

About 2-hydroxy-5-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid

2-hydroxy-5-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid (PubChem CID 61004287) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is 2-hydroxy-5-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid
PubChem CID61004287
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name2-hydroxy-5-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid
SMILESCc1[nH]ncc1CNS(=O)(=O)c1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C12H13N3O5S/c1-7-8(5-13-15-7)6-14-21(19,20)9-2-3-11(16)10(4-9)12(17)18/h2-5,14,16H,6H2,1H3,(H,13,15)(H,17,18)
InChIKeyTXNBPUODJLFVBK-UHFFFAOYSA-N
XLogP0.60
TPSA132.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid?
The IUPAC name of 2-hydroxy-5-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid (CID 61004287) is 2-hydroxy-5-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid is Cc1[nH]ncc1CNS(=O)(=O)c1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid?
The InChIKey is TXNBPUODJLFVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c1-7-8(5-13-15-7)6-14-21(19,20)9-2-3-11(16)10(4-9)12(17)18/h2-5,14,16H,6H2,1H3,(H,13,15)(H,17,18).
What are the key properties of 2-hydroxy-5-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid?
2-hydroxy-5-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid has a molecular weight of 311.32 g/mol, XLogP of 0.60, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[(5-methyl-1H-pyrazol-4-yl)methylsulfamoyl]benzoic acid is sourced from PubChem (CID 61004287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).