3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]prop-1-enylboronic acid

C22H24BN5O6S — CID 174146220

IUPAC3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]prop-1-enylboronic acid
SMILESCOc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccn(CC=CB(O)O)n2)CCC3)ccn1
InChIInChI=1S/C22H24BN5O6S/c1-34-19-14-16(8-11-24-19)18-7-6-15-4-2-5-17(15)21(18)25-22(29)27-35(32,33)20-9-13-28(26-20)12-3-10-23(30)31/h3,6-11,13-14,30-31H,2,4-5,12H2,1H3,(H2,25,27,29)
InChIKeyVZGVPKPEIKEEFE-UHFFFAOYSA-N
MW497.34 g/mol
LogP1.52
Rot. Bonds8

About 3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]prop-1-enylboronic acid

3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]prop-1-enylboronic acid (PubChem CID 174146220) has the molecular formula C22H24BN5O6S and a molecular weight of 497.34 g/mol. Its IUPAC name is 3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]prop-1-enylboronic acid.

Molecular Properties

Compound Name3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]prop-1-enylboronic acid
PubChem CID174146220
Molecular FormulaC22H24BN5O6S
Molecular Weight497.34 g/mol
Exact Mass497.15
IUPAC Name3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]prop-1-enylboronic acid
SMILESCOc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccn(CC=CB(O)O)n2)CCC3)ccn1
InChIInChI=1S/C22H24BN5O6S/c1-34-19-14-16(8-11-24-19)18-7-6-15-4-2-5-17(15)21(18)25-22(29)27-35(32,33)20-9-13-28(26-20)12-3-10-23(30)31/h3,6-11,13-14,30-31H,2,4-5,12H2,1H3,(H2,25,27,29)
InChIKeyVZGVPKPEIKEEFE-UHFFFAOYSA-N
XLogP1.52
TPSA155.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.34
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]prop-1-enylboronic acid?
The IUPAC name of 3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]prop-1-enylboronic acid (CID 174146220) is 3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]prop-1-enylboronic acid.
What is the SMILES notation for 3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]prop-1-enylboronic acid?
The canonical SMILES for 3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]prop-1-enylboronic acid is COc1cc(-c2ccc3c(c2NC(=O)NS(=O)(=O)c2ccn(CC=CB(O)O)n2)CCC3)ccn1.
What is the InChIKey of 3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]prop-1-enylboronic acid?
The InChIKey is VZGVPKPEIKEEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BN5O6S/c1-34-19-14-16(8-11-24-19)18-7-6-15-4-2-5-17(15)21(18)25-22(29)27-35(32,33)20-9-13-28(26-20)12-3-10-23(30)31/h3,6-11,13-14,30-31H,2,4-5,12H2,1H3,(H2,25,27,29).
What are the key properties of 3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]prop-1-enylboronic acid?
3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]prop-1-enylboronic acid has a molecular weight of 497.34 g/mol, XLogP of 1.52, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]prop-1-enylboronic acid is sourced from PubChem (CID 174146220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).