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

C13H19N2O+ — CID 659159

IUPAC5,8,8-trimethyl-2,3,7,9-tetrahydro-1H-pyrazolo[1,2-a]indazol-10-ium-6-one
SMILESCc1c2c([n+]3n1CCC3)CC(C)(C)CC2=O
InChIInChI=1S/C13H19N2O/c1-9-12-10(15-6-4-5-14(9)15)7-13(2,3)8-11(12)16/h4-8H2,1-3H3/q+1
InChIKeyBXGQVZVRZFQHCI-UHFFFAOYSA-N
MW219.31 g/mol
LogP1.64
Rot. Bonds

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

5,8,8-trimethyl-2,3,7,9-tetrahydro-1H-pyrazolo[1,2-a]indazol-10-ium-6-one (PubChem CID 659159) has the molecular formula C13H19N2O+ and a molecular weight of 219.31 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.

Molecular Properties

Compound Name5,8,8-trimethyl-2,3,7,9-tetrahydro-1H-pyrazolo[1,2-a]indazol-10-ium-6-one
PubChem CID659159
Molecular FormulaC13H19N2O+
Molecular Weight219.31 g/mol
Exact Mass219.15
IUPAC Name5,8,8-trimethyl-2,3,7,9-tetrahydro-1H-pyrazolo[1,2-a]indazol-10-ium-6-one
SMILESCc1c2c([n+]3n1CCC3)CC(C)(C)CC2=O
InChIInChI=1S/C13H19N2O/c1-9-12-10(15-6-4-5-14(9)15)7-13(2,3)8-11(12)16/h4-8H2,1-3H3/q+1
InChIKeyBXGQVZVRZFQHCI-UHFFFAOYSA-N
XLogP1.64
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.64
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?
The IUPAC name of 5,8,8-trimethyl-2,3,7,9-tetrahydro-1H-pyrazolo[1,2-a]indazol-10-ium-6-one (CID 659159) is 5,8,8-trimethyl-2,3,7,9-tetrahydro-1H-pyrazolo[1,2-a]indazol-10-ium-6-one.
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?
The canonical SMILES for 5,8,8-trimethyl-2,3,7,9-tetrahydro-1H-pyrazolo[1,2-a]indazol-10-ium-6-one is Cc1c2c([n+]3n1CCC3)CC(C)(C)CC2=O.
What is the InChIKey of 5,8,8-trimethyl-2,3,7,9-tetrahydro-1H-pyrazolo[1,2-a]indazol-10-ium-6-one?
The InChIKey is BXGQVZVRZFQHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N2O/c1-9-12-10(15-6-4-5-14(9)15)7-13(2,3)8-11(12)16/h4-8H2,1-3H3/q+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?
5,8,8-trimethyl-2,3,7,9-tetrahydro-1H-pyrazolo[1,2-a]indazol-10-ium-6-one has a molecular weight of 219.31 g/mol, XLogP of 1.64, 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 is sourced from PubChem (CID 659159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).