4-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate

C20H20F3N3O2 — CID 171925414

IUPAC4-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate
SMILESCC(C)N1C=c2ccccc2=C2NN(c3cccc(C(F)(F)F)c3)C(O)=C21.O
InChIInChI=1S/C20H18F3N3O.H2O/c1-12(2)25-11-13-6-3-4-9-16(13)17-18(25)19(27)26(24-17)15-8-5-7-14(10-15)20(21,22)23;/h3-12,24,27H,1-2H3;1H2
InChIKeyKVKVNRULGGTDFO-UHFFFAOYSA-N
MW391.39 g/mol
LogP2.20
Rot. Bonds2

About 4-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate

4-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate (PubChem CID 171925414) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is 4-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate.

Molecular Properties

Compound Name4-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate
PubChem CID171925414
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name4-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate
SMILESCC(C)N1C=c2ccccc2=C2NN(c3cccc(C(F)(F)F)c3)C(O)=C21.O
InChIInChI=1S/C20H18F3N3O.H2O/c1-12(2)25-11-13-6-3-4-9-16(13)17-18(25)19(27)26(24-17)15-8-5-7-14(10-15)20(21,22)23;/h3-12,24,27H,1-2H3;1H2
InChIKeyKVKVNRULGGTDFO-UHFFFAOYSA-N
XLogP2.20
TPSA70.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-cyclopropyl-5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol
CID 139832962
4-cyclopropyl-9-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate
CID 171923734
2-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 61075067
3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butanenitrile
CID 60811985
butan-2-amine;3-(trifluoromethyl)phenol
CID 160848796
3-methyl-1-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 123229345
3,4-dimethyl-2-[3-(trifluoromethyl)phenyl]-4,5,6,7a-tetrahydro-1H-pyrazolo[3,4-d]pyridazin-7-one
CID 78223199
(1R)-1-[1-[3-(trifluoromethyl)phenyl]triazol-4-yl]ethanol
CID 129393829
N-methyl-1-[3-(trifluoromethyl)phenyl]azetidin-3-amine
CID 117002935
1-phenyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-ol
CID 46832362
4-[(3R)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]phenol
CID 30983391
3-phenyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 78769873

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate?
The IUPAC name of 4-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate (CID 171925414) is 4-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate.
What is the SMILES notation for 4-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate?
The canonical SMILES for 4-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate is CC(C)N1C=c2ccccc2=C2NN(c3cccc(C(F)(F)F)c3)C(O)=C21.O.
What is the InChIKey of 4-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate?
The InChIKey is KVKVNRULGGTDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O.H2O/c1-12(2)25-11-13-6-3-4-9-16(13)17-18(25)19(27)26(24-17)15-8-5-7-14(10-15)20(21,22)23;/h3-12,24,27H,1-2H3;1H2.
What are the key properties of 4-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate?
4-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate has a molecular weight of 391.39 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate is sourced from PubChem (CID 171925414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).