4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one

C19H15F3N3O+ — CID 54316656

IUPAC4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one
SMILESCc1c2ccccc2c2[nH]n(-c3ccc(C(F)(F)F)cc3)c(=O)c2[n+]1C
InChIInChI=1S/C19H14F3N3O/c1-11-14-5-3-4-6-15(14)16-17(24(11)2)18(26)25(23-16)13-9-7-12(8-10-13)19(20,21)22/h3-10H,1-2H3/p+1
InChIKeySORITPDRTWMITC-UHFFFAOYSA-O
MW358.34 g/mol
LogP3.62
Rot. Bonds1

About 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one

4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one (PubChem CID 54316656) has the molecular formula C19H15F3N3O+ and a molecular weight of 358.34 g/mol. Its IUPAC name is 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one.

Molecular Properties

Compound Name4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one
PubChem CID54316656
Molecular FormulaC19H15F3N3O+
Molecular Weight358.34 g/mol
Exact Mass358.12
IUPAC Name4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one
SMILESCc1c2ccccc2c2[nH]n(-c3ccc(C(F)(F)F)cc3)c(=O)c2[n+]1C
InChIInChI=1S/C19H14F3N3O/c1-11-14-5-3-4-6-15(14)16-17(24(11)2)18(26)25(23-16)13-9-7-12(8-10-13)19(20,21)22/h3-10H,1-2H3/p+1
InChIKeySORITPDRTWMITC-UHFFFAOYSA-O
XLogP3.62
TPSA41.67 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-5-methylsulfanyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide
CID 70346500
4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinolin-10-ium-3-one hydroxide
CID 70282398
4-amino-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 103995461
4-fluoro-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 67809247
2-(3,4-dichlorophenyl)-4-methyl-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one hydroxide
CID 70346197
4-(hydroxymethyl)-5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 117124060
4,5-dimethyl-2-phenyl-1H-pyridazine-3,6-dione
CID 59448125
1-phenyl-3-[4-(trifluoromethyl)phenyl]imidazol-2-one
CID 16719924
4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 115068747
4-[(4-methylphenyl)diazenyl]-2-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-one
CID 3345502
4-[2,4-dihydroxy-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobutyl]-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 59088299
5-methyl-2-phenyl-1H-pyrazolo[4,3-c]quinoline-3,4-dione
CID 10851116

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one?
The IUPAC name of 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one (CID 54316656) is 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one.
What is the SMILES notation for 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one?
The canonical SMILES for 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one is Cc1c2ccccc2c2[nH]n(-c3ccc(C(F)(F)F)cc3)c(=O)c2[n+]1C.
What is the InChIKey of 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one?
The InChIKey is SORITPDRTWMITC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H14F3N3O/c1-11-14-5-3-4-6-15(14)16-17(24(11)2)18(26)25(23-16)13-9-7-12(8-10-13)19(20,21)22/h3-10H,1-2H3/p+1.
What are the key properties of 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one?
4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one has a molecular weight of 358.34 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-4-ium-3-one is sourced from PubChem (CID 54316656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).