2-[(1-methylpyrazol-3-yl)amino]-5-sulfamoylbenzoic acid

C11H12N4O4S — CID 79779067

IUPAC2-[(1-methylpyrazol-3-yl)amino]-5-sulfamoylbenzoic acid
SMILESCn1ccc(Nc2ccc(S(N)(=O)=O)cc2C(=O)O)n1
InChIInChI=1S/C11H12N4O4S/c1-15-5-4-10(14-15)13-9-3-2-7(20(12,18)19)6-8(9)11(16)17/h2-6H,1H3,(H,13,14)(H,16,17)(H2,12,18,19)
InChIKeyBTPWLLBBYHBYMS-UHFFFAOYSA-N
MW296.31 g/mol
LogP0.51
Rot. Bonds4

About 2-[(1-methylpyrazol-3-yl)amino]-5-sulfamoylbenzoic acid

2-[(1-methylpyrazol-3-yl)amino]-5-sulfamoylbenzoic acid (PubChem CID 79779067) has the molecular formula C11H12N4O4S and a molecular weight of 296.31 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-3-yl)amino]-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-[(1-methylpyrazol-3-yl)amino]-5-sulfamoylbenzoic acid
PubChem CID79779067
Molecular FormulaC11H12N4O4S
Molecular Weight296.31 g/mol
Exact Mass296.06
IUPAC Name2-[(1-methylpyrazol-3-yl)amino]-5-sulfamoylbenzoic acid
SMILESCn1ccc(Nc2ccc(S(N)(=O)=O)cc2C(=O)O)n1
InChIInChI=1S/C11H12N4O4S/c1-15-5-4-10(14-15)13-9-3-2-7(20(12,18)19)6-8(9)11(16)17/h2-6H,1H3,(H,13,14)(H,16,17)(H2,12,18,19)
InChIKeyBTPWLLBBYHBYMS-UHFFFAOYSA-N
XLogP0.51
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-3-yl)amino]-5-sulfamoylbenzoic acid?
The IUPAC name of 2-[(1-methylpyrazol-3-yl)amino]-5-sulfamoylbenzoic acid (CID 79779067) is 2-[(1-methylpyrazol-3-yl)amino]-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-[(1-methylpyrazol-3-yl)amino]-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-[(1-methylpyrazol-3-yl)amino]-5-sulfamoylbenzoic acid is Cn1ccc(Nc2ccc(S(N)(=O)=O)cc2C(=O)O)n1.
What is the InChIKey of 2-[(1-methylpyrazol-3-yl)amino]-5-sulfamoylbenzoic acid?
The InChIKey is BTPWLLBBYHBYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4S/c1-15-5-4-10(14-15)13-9-3-2-7(20(12,18)19)6-8(9)11(16)17/h2-6H,1H3,(H,13,14)(H,16,17)(H2,12,18,19).
What are the key properties of 2-[(1-methylpyrazol-3-yl)amino]-5-sulfamoylbenzoic acid?
2-[(1-methylpyrazol-3-yl)amino]-5-sulfamoylbenzoic acid has a molecular weight of 296.31 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-3-yl)amino]-5-sulfamoylbenzoic acid is sourced from PubChem (CID 79779067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).