5-(4-methoxyphenyl)-11-methyl-2,3,5,10-tetrahydro-1H-pyrazolo[1,2-b]phthalazin-11-ium

C19H23N2O+ — CID 44725556

IUPAC5-(4-methoxyphenyl)-11-methyl-2,3,5,10-tetrahydro-1H-pyrazolo[1,2-b]phthalazin-11-ium
SMILESCOc1ccc(C2c3ccccc3C[N+]3(C)CCCN23)cc1
InChIInChI=1S/C19H23N2O/c1-21-13-5-12-20(21)19(15-8-10-17(22-2)11-9-15)18-7-4-3-6-16(18)14-21/h3-4,6-11,19H,5,12-14H2,1-2H3/q+1
InChIKeyRCYCOTQHTMBBNN-UHFFFAOYSA-N
MW295.41 g/mol
LogP3.37
Rot. Bonds2

About 5-(4-methoxyphenyl)-11-methyl-2,3,5,10-tetrahydro-1H-pyrazolo[1,2-b]phthalazin-11-ium

5-(4-methoxyphenyl)-11-methyl-2,3,5,10-tetrahydro-1H-pyrazolo[1,2-b]phthalazin-11-ium (PubChem CID 44725556) has the molecular formula C19H23N2O+ and a molecular weight of 295.41 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-11-methyl-2,3,5,10-tetrahydro-1H-pyrazolo[1,2-b]phthalazin-11-ium.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-11-methyl-2,3,5,10-tetrahydro-1H-pyrazolo[1,2-b]phthalazin-11-ium
PubChem CID44725556
Molecular FormulaC19H23N2O+
Molecular Weight295.41 g/mol
Exact Mass295.18
IUPAC Name5-(4-methoxyphenyl)-11-methyl-2,3,5,10-tetrahydro-1H-pyrazolo[1,2-b]phthalazin-11-ium
SMILESCOc1ccc(C2c3ccccc3C[N+]3(C)CCCN23)cc1
InChIInChI=1S/C19H23N2O/c1-21-13-5-12-20(21)19(15-8-10-17(22-2)11-9-15)18-7-4-3-6-16(18)14-21/h3-4,6-11,19H,5,12-14H2,1-2H3/q+1
InChIKeyRCYCOTQHTMBBNN-UHFFFAOYSA-N
XLogP3.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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(1S,2R)-2-bromo-1-(4-methoxyphenyl)-1,2,3,4-tetrahydronaphthalene
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Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-11-methyl-2,3,5,10-tetrahydro-1H-pyrazolo[1,2-b]phthalazin-11-ium?
The IUPAC name of 5-(4-methoxyphenyl)-11-methyl-2,3,5,10-tetrahydro-1H-pyrazolo[1,2-b]phthalazin-11-ium (CID 44725556) is 5-(4-methoxyphenyl)-11-methyl-2,3,5,10-tetrahydro-1H-pyrazolo[1,2-b]phthalazin-11-ium.
What is the SMILES notation for 5-(4-methoxyphenyl)-11-methyl-2,3,5,10-tetrahydro-1H-pyrazolo[1,2-b]phthalazin-11-ium?
The canonical SMILES for 5-(4-methoxyphenyl)-11-methyl-2,3,5,10-tetrahydro-1H-pyrazolo[1,2-b]phthalazin-11-ium is COc1ccc(C2c3ccccc3C[N+]3(C)CCCN23)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-11-methyl-2,3,5,10-tetrahydro-1H-pyrazolo[1,2-b]phthalazin-11-ium?
The InChIKey is RCYCOTQHTMBBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N2O/c1-21-13-5-12-20(21)19(15-8-10-17(22-2)11-9-15)18-7-4-3-6-16(18)14-21/h3-4,6-11,19H,5,12-14H2,1-2H3/q+1.
What are the key properties of 5-(4-methoxyphenyl)-11-methyl-2,3,5,10-tetrahydro-1H-pyrazolo[1,2-b]phthalazin-11-ium?
5-(4-methoxyphenyl)-11-methyl-2,3,5,10-tetrahydro-1H-pyrazolo[1,2-b]phthalazin-11-ium has a molecular weight of 295.41 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-11-methyl-2,3,5,10-tetrahydro-1H-pyrazolo[1,2-b]phthalazin-11-ium is sourced from PubChem (CID 44725556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).