4-cyclopropyl-9-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate

C20H17F4N3O2 — CID 171923734

IUPAC4-cyclopropyl-9-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate
SMILESO.OC1=C2C(=c3c(F)cccc3=CN2C2CC2)NN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15F4N3O.H2O/c21-15-3-1-2-11-10-26(13-8-9-13)18-17(16(11)15)25-27(19(18)28)14-6-4-12(5-7-14)20(22,23)24;/h1-7,10,13,25,28H,8-9H2;1H2
InChIKeyUFWQLPZKOGNICF-UHFFFAOYSA-N
MW407.37 g/mol
LogP2.10
Rot. Bonds2

About 4-cyclopropyl-9-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate

4-cyclopropyl-9-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate (PubChem CID 171923734) has the molecular formula C20H17F4N3O2 and a molecular weight of 407.37 g/mol. Its IUPAC name is 4-cyclopropyl-9-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate.

Molecular Properties

Compound Name4-cyclopropyl-9-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate
PubChem CID171923734
Molecular FormulaC20H17F4N3O2
Molecular Weight407.37 g/mol
Exact Mass407.13
IUPAC Name4-cyclopropyl-9-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate
SMILESO.OC1=C2C(=c3c(F)cccc3=CN2C2CC2)NN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H15F4N3O.H2O/c21-15-3-1-2-11-10-26(13-8-9-13)18-17(16(11)15)25-27(19(18)28)14-6-4-12(5-7-14)20(22,23)24;/h1-7,10,13,25,28H,8-9H2;1H2
InChIKeyUFWQLPZKOGNICF-UHFFFAOYSA-N
XLogP2.10
TPSA70.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 52.10
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-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol
CID 139832943
4-(2-methylsulfinylethyl)-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate
CID 171926528
4-propan-2-yl-2-[3-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate
CID 171925414
3-hydroxy-2-[4-(trifluoromethyl)phenyl]-1,5-dihydrotriazolo[1,5-a]quinoxalin-4-one
CID 70284649
2-[4-(trifluoromethyl)phenyl]-1,4-dihydrotriazolo[1,5-a]indol-3-ol;hydrate
CID 173292428
4-cyclopropyl-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-1-ium-3-ol hydroxide
CID 139832949
5-amino-4-methyl-2-[4-(trifluoromethyl)phenyl]-1H-triazolo[1,5-a]quinolin-3-ol
CID 70281397
2-[4-(trifluoromethyl)phenyl]-1,5-dihydropyrazole
CID 19896882
1-[4-(trifluoromethyl)phenyl]pyrazolidine-3,5-dione
CID 131870999
7-[3-(trifluoromethyl)phenyl]-7-azabicyclo[2.2.1]heptane
CID 123494904
1-cyclopropyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-2-amine
CID 79509319

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-9-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate?
The IUPAC name of 4-cyclopropyl-9-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate (CID 171923734) is 4-cyclopropyl-9-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate.
What is the SMILES notation for 4-cyclopropyl-9-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate?
The canonical SMILES for 4-cyclopropyl-9-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate is O.OC1=C2C(=c3c(F)cccc3=CN2C2CC2)NN1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-cyclopropyl-9-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate?
The InChIKey is UFWQLPZKOGNICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3O.H2O/c21-15-3-1-2-11-10-26(13-8-9-13)18-17(16(11)15)25-27(19(18)28)14-6-4-12(5-7-14)20(22,23)24;/h1-7,10,13,25,28H,8-9H2;1H2.
What are the key properties of 4-cyclopropyl-9-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate?
4-cyclopropyl-9-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate has a molecular weight of 407.37 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-9-fluoro-2-[4-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-c]isoquinolin-3-ol;hydrate is sourced from PubChem (CID 171923734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).