7-bromo-3,6,6-trimethyl-4-oxo-1-[5-(sulfamoylamino)-2-pyridinyl]-5,7-dihydroindazole

C15H18BrN5O3S — CID 162672413

IUPAC7-bromo-3,6,6-trimethyl-4-oxo-1-[5-(sulfamoylamino)-2-pyridinyl]-5,7-dihydroindazole
SMILESCc1nn(-c2ccc(NS(N)(=O)=O)cn2)c2c1C(=O)CC(C)(C)C2Br
InChIInChI=1S/C15H18BrN5O3S/c1-8-12-10(22)6-15(2,3)14(16)13(12)21(19-8)11-5-4-9(7-18-11)20-25(17,23)24/h4-5,7,14,20H,6H2,1-3H3,(H2,17,23,24)
InChIKeyNSSAUSSRVBVSCA-UHFFFAOYSA-N
MW428.31 g/mol
LogP2.24
Rot. Bonds3

About 7-bromo-3,6,6-trimethyl-4-oxo-1-[5-(sulfamoylamino)-2-pyridinyl]-5,7-dihydroindazole

7-bromo-3,6,6-trimethyl-4-oxo-1-[5-(sulfamoylamino)-2-pyridinyl]-5,7-dihydroindazole (PubChem CID 162672413) has the molecular formula C15H18BrN5O3S and a molecular weight of 428.31 g/mol. Its IUPAC name is 7-bromo-3,6,6-trimethyl-4-oxo-1-[5-(sulfamoylamino)-2-pyridinyl]-5,7-dihydroindazole.

Molecular Properties

Compound Name7-bromo-3,6,6-trimethyl-4-oxo-1-[5-(sulfamoylamino)-2-pyridinyl]-5,7-dihydroindazole
PubChem CID162672413
Molecular FormulaC15H18BrN5O3S
Molecular Weight428.31 g/mol
Exact Mass427.03
IUPAC Name7-bromo-3,6,6-trimethyl-4-oxo-1-[5-(sulfamoylamino)-2-pyridinyl]-5,7-dihydroindazole
SMILESCc1nn(-c2ccc(NS(N)(=O)=O)cn2)c2c1C(=O)CC(C)(C)C2Br
InChIInChI=1S/C15H18BrN5O3S/c1-8-12-10(22)6-15(2,3)14(16)13(12)21(19-8)11-5-4-9(7-18-11)20-25(17,23)24/h4-5,7,14,20H,6H2,1-3H3,(H2,17,23,24)
InChIKeyNSSAUSSRVBVSCA-UHFFFAOYSA-N
XLogP2.24
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,6,6-trimethyl-4-oxo-1-[5-(sulfamoylamino)-2-pyridinyl]-5,7-dihydroindazole?
The IUPAC name of 7-bromo-3,6,6-trimethyl-4-oxo-1-[5-(sulfamoylamino)-2-pyridinyl]-5,7-dihydroindazole (CID 162672413) is 7-bromo-3,6,6-trimethyl-4-oxo-1-[5-(sulfamoylamino)-2-pyridinyl]-5,7-dihydroindazole.
What is the SMILES notation for 7-bromo-3,6,6-trimethyl-4-oxo-1-[5-(sulfamoylamino)-2-pyridinyl]-5,7-dihydroindazole?
The canonical SMILES for 7-bromo-3,6,6-trimethyl-4-oxo-1-[5-(sulfamoylamino)-2-pyridinyl]-5,7-dihydroindazole is Cc1nn(-c2ccc(NS(N)(=O)=O)cn2)c2c1C(=O)CC(C)(C)C2Br.
What is the InChIKey of 7-bromo-3,6,6-trimethyl-4-oxo-1-[5-(sulfamoylamino)-2-pyridinyl]-5,7-dihydroindazole?
The InChIKey is NSSAUSSRVBVSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN5O3S/c1-8-12-10(22)6-15(2,3)14(16)13(12)21(19-8)11-5-4-9(7-18-11)20-25(17,23)24/h4-5,7,14,20H,6H2,1-3H3,(H2,17,23,24).
What are the key properties of 7-bromo-3,6,6-trimethyl-4-oxo-1-[5-(sulfamoylamino)-2-pyridinyl]-5,7-dihydroindazole?
7-bromo-3,6,6-trimethyl-4-oxo-1-[5-(sulfamoylamino)-2-pyridinyl]-5,7-dihydroindazole has a molecular weight of 428.31 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,6,6-trimethyl-4-oxo-1-[5-(sulfamoylamino)-2-pyridinyl]-5,7-dihydroindazole is sourced from PubChem (CID 162672413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).