5,8,8-trimethyl-2,3,7,9-tetrahydro-1H-pyrazolo[1,2-a]indazol-10-ium-6-one bromide

C13H19BrN2O — CID 659158

IUPAC5,8,8-trimethyl-2,3,7,9-tetrahydro-1H-pyrazolo[1,2-a]indazol-10-ium-6-one bromide
SMILESCc1c2c([n+]3n1CCC3)CC(C)(C)CC2=O.[Br-]
InChIInChI=1S/C13H19N2O.BrH/c1-9-12-10(15-6-4-5-14(9)15)7-13(2,3)8-11(12)16;/h4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyFKMYBSDKYAGKHB-UHFFFAOYSA-M
MW299.21 g/mol
LogP-1.35
Rot. Bonds

About 5,8,8-trimethyl-2,3,7,9-tetrahydro-1H-pyrazolo[1,2-a]indazol-10-ium-6-one bromide

5,8,8-trimethyl-2,3,7,9-tetrahydro-1H-pyrazolo[1,2-a]indazol-10-ium-6-one bromide (PubChem CID 659158) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 5,8,8-trimethyl-2,3,7,9-tetrahydro-1H-pyrazolo[1,2-a]indazol-10-ium-6-one bromide.

Molecular Properties

Compound Name5,8,8-trimethyl-2,3,7,9-tetrahydro-1H-pyrazolo[1,2-a]indazol-10-ium-6-one bromide
PubChem CID659158
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name5,8,8-trimethyl-2,3,7,9-tetrahydro-1H-pyrazolo[1,2-a]indazol-10-ium-6-one bromide
SMILESCc1c2c([n+]3n1CCC3)CC(C)(C)CC2=O.[Br-]
InChIInChI=1S/C13H19N2O.BrH/c1-9-12-10(15-6-4-5-14(9)15)7-13(2,3)8-11(12)16;/h4-8H2,1-3H3;1H/q+1;/p-1
InChIKeyFKMYBSDKYAGKHB-UHFFFAOYSA-M
XLogP-1.35
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 5-1.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,8,8-trimethyl-2,3,7,9-tetrahydro-1H-pyrazolo[1,2-a]indazol-10-ium-6-one bromide?
The IUPAC name of 5,8,8-trimethyl-2,3,7,9-tetrahydro-1H-pyrazolo[1,2-a]indazol-10-ium-6-one bromide (CID 659158) is 5,8,8-trimethyl-2,3,7,9-tetrahydro-1H-pyrazolo[1,2-a]indazol-10-ium-6-one bromide.
What is the SMILES notation for 5,8,8-trimethyl-2,3,7,9-tetrahydro-1H-pyrazolo[1,2-a]indazol-10-ium-6-one bromide?
The canonical SMILES for 5,8,8-trimethyl-2,3,7,9-tetrahydro-1H-pyrazolo[1,2-a]indazol-10-ium-6-one bromide is Cc1c2c([n+]3n1CCC3)CC(C)(C)CC2=O.[Br-].
What is the InChIKey of 5,8,8-trimethyl-2,3,7,9-tetrahydro-1H-pyrazolo[1,2-a]indazol-10-ium-6-one bromide?
The InChIKey is FKMYBSDKYAGKHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19N2O.BrH/c1-9-12-10(15-6-4-5-14(9)15)7-13(2,3)8-11(12)16;/h4-8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 5,8,8-trimethyl-2,3,7,9-tetrahydro-1H-pyrazolo[1,2-a]indazol-10-ium-6-one bromide?
5,8,8-trimethyl-2,3,7,9-tetrahydro-1H-pyrazolo[1,2-a]indazol-10-ium-6-one bromide has a molecular weight of 299.21 g/mol, XLogP of -1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,8-trimethyl-2,3,7,9-tetrahydro-1H-pyrazolo[1,2-a]indazol-10-ium-6-one bromide is sourced from PubChem (CID 659158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).