4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide

C20H18F3N3O3 — CID 139832949

IUPAC4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide
SMILESOC1=C2C(=c3ccccc3=CN2C2CC2)[NH2+]N1c1ccc(OC(F)(F)F)cc1.[OH-]
InChIInChI=1S/C20H16F3N3O2.H2O/c21-20(22,23)28-15-9-7-14(8-10-15)26-19(27)18-17(24-26)16-4-2-1-3-12(16)11-25(18)13-5-6-13;/h1-4,7-11,13,24,27H,5-6H2;1H2
InChIKeyGCLPFEPNXNLONH-UHFFFAOYSA-N
MW405.38 g/mol
LogP1.46
Rot. Bonds3

About 4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide

4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide (PubChem CID 139832949) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is 4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide.

Molecular Properties

Compound Name4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide
PubChem CID139832949
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide
SMILESOC1=C2C(=c3ccccc3=CN2C2CC2)[NH2+]N1c1ccc(OC(F)(F)F)cc1.[OH-]
InChIInChI=1S/C20H16F3N3O2.H2O/c21-20(22,23)28-15-9-7-14(8-10-15)26-19(27)18-17(24-26)16-4-2-1-3-12(16)11-25(18)13-5-6-13;/h1-4,7-11,13,24,27H,5-6H2;1H2
InChIKeyGCLPFEPNXNLONH-UHFFFAOYSA-N
XLogP1.46
TPSA82.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hydroxy-3-[4-(trifluoromethoxy)phenyl]-2H-triazole
CID 23048508
3-methyl-2-[4-(trifluoromethoxy)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79924076
trans-(1R,2S)-2-[4-(trifluoromethoxy)phenyl]cyclopentan-1-ol
CID 91657528
(3aR,7aS)-2-[4-(trifluoromethoxy)phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98353834
4-[4-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]phenol
CID 70874455
1-[4-(trifluoromethoxy)phenyl]piperidin-3-ol
CID 71226421
trifluoromethoxybenzene
CID 157402708
[(1S,5R)-8-azabicyclo[3.2.1]octan-8-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 175967606
4-cyclopropyl-3-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
CID 116628946
N-[(3aS,6aR)-5,5-dioxo-3-[4-(trifluoromethoxy)phenyl]-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-phenoxyacetamide
CID 39882490
trifluoromethoxybenzene fluoride
CID 158305019
trans-(1S,2S)-2-[4-(trifluoromethoxy)anilino]cyclopentan-1-ol
CID 102732976

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide?
The IUPAC name of 4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide (CID 139832949) is 4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide.
What is the SMILES notation for 4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide?
The canonical SMILES for 4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide is OC1=C2C(=c3ccccc3=CN2C2CC2)[NH2+]N1c1ccc(OC(F)(F)F)cc1.[OH-].
What is the InChIKey of 4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide?
The InChIKey is GCLPFEPNXNLONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2.H2O/c21-20(22,23)28-15-9-7-14(8-10-15)26-19(27)18-17(24-26)16-4-2-1-3-12(16)11-25(18)13-5-6-13;/h1-4,7-11,13,24,27H,5-6H2;1H2.
What are the key properties of 4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide?
4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide has a molecular weight of 405.38 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide is sourced from PubChem (CID 139832949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).