[5-amino-1-(benzenesulfonyl)pyrazol-3-yl] benzoate

C16H13N3O4S — CID 5047498

IUPAC[5-amino-1-(benzenesulfonyl)pyrazol-3-yl] benzoate
SMILESNc1cc(OC(=O)c2ccccc2)nn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13N3O4S/c17-14-11-15(23-16(20)12-7-3-1-4-8-12)18-19(14)24(21,22)13-9-5-2-6-10-13/h1-11H,17H2
InChIKeyXTLCPDOEGYNVLT-UHFFFAOYSA-N
MW343.36 g/mol
LogP1.92
Rot. Bonds4

About [5-amino-1-(benzenesulfonyl)pyrazol-3-yl] benzoate

[5-amino-1-(benzenesulfonyl)pyrazol-3-yl] benzoate (PubChem CID 5047498) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is [5-amino-1-(benzenesulfonyl)pyrazol-3-yl] benzoate.

Molecular Properties

Compound Name[5-amino-1-(benzenesulfonyl)pyrazol-3-yl] benzoate
PubChem CID5047498
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name[5-amino-1-(benzenesulfonyl)pyrazol-3-yl] benzoate
SMILESNc1cc(OC(=O)c2ccccc2)nn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13N3O4S/c17-14-11-15(23-16(20)12-7-3-1-4-8-12)18-19(14)24(21,22)13-9-5-2-6-10-13/h1-11H,17H2
InChIKeyXTLCPDOEGYNVLT-UHFFFAOYSA-N
XLogP1.92
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-amino-1-(benzenesulfonyl)pyrazol-3-yl] benzoate?
The IUPAC name of [5-amino-1-(benzenesulfonyl)pyrazol-3-yl] benzoate (CID 5047498) is [5-amino-1-(benzenesulfonyl)pyrazol-3-yl] benzoate.
What is the SMILES notation for [5-amino-1-(benzenesulfonyl)pyrazol-3-yl] benzoate?
The canonical SMILES for [5-amino-1-(benzenesulfonyl)pyrazol-3-yl] benzoate is Nc1cc(OC(=O)c2ccccc2)nn1S(=O)(=O)c1ccccc1.
What is the InChIKey of [5-amino-1-(benzenesulfonyl)pyrazol-3-yl] benzoate?
The InChIKey is XTLCPDOEGYNVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c17-14-11-15(23-16(20)12-7-3-1-4-8-12)18-19(14)24(21,22)13-9-5-2-6-10-13/h1-11H,17H2.
What are the key properties of [5-amino-1-(benzenesulfonyl)pyrazol-3-yl] benzoate?
[5-amino-1-(benzenesulfonyl)pyrazol-3-yl] benzoate has a molecular weight of 343.36 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-1-(benzenesulfonyl)pyrazol-3-yl] benzoate is sourced from PubChem (CID 5047498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).