3-amino-2-[4-phenoxy-2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]quinolin-4-one

C23H15F3N4O2 — CID 135600024

IUPAC3-amino-2-[4-phenoxy-2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]quinolin-4-one
SMILESNc1c2c(=O)[nH]c3ccccc3c2nn1-c1ccc(Oc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C23H15F3N4O2/c24-23(25,26)16-12-14(32-13-6-2-1-3-7-13)10-11-18(16)30-21(27)19-20(29-30)15-8-4-5-9-17(15)28-22(19)31/h1-12H,27H2,(H,28,31)
InChIKeyGQDBWDNMHJRWHR-UHFFFAOYSA-N
MW436.39 g/mol
LogP5.26
Rot. Bonds3

About 3-amino-2-[4-phenoxy-2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]quinolin-4-one

3-amino-2-[4-phenoxy-2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]quinolin-4-one (PubChem CID 135600024) has the molecular formula C23H15F3N4O2 and a molecular weight of 436.39 g/mol. Its IUPAC name is 3-amino-2-[4-phenoxy-2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]quinolin-4-one.

Molecular Properties

Compound Name3-amino-2-[4-phenoxy-2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]quinolin-4-one
PubChem CID135600024
Molecular FormulaC23H15F3N4O2
Molecular Weight436.39 g/mol
Exact Mass436.11
IUPAC Name3-amino-2-[4-phenoxy-2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]quinolin-4-one
SMILESNc1c2c(=O)[nH]c3ccccc3c2nn1-c1ccc(Oc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C23H15F3N4O2/c24-23(25,26)16-12-14(32-13-6-2-1-3-7-13)10-11-18(16)30-21(27)19-20(29-30)15-8-4-5-9-17(15)28-22(19)31/h1-12H,27H2,(H,28,31)
InChIKeyGQDBWDNMHJRWHR-UHFFFAOYSA-N
XLogP5.26
TPSA85.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.39
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[4-phenoxy-2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]quinolin-4-one?
The IUPAC name of 3-amino-2-[4-phenoxy-2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]quinolin-4-one (CID 135600024) is 3-amino-2-[4-phenoxy-2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]quinolin-4-one.
What is the SMILES notation for 3-amino-2-[4-phenoxy-2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]quinolin-4-one?
The canonical SMILES for 3-amino-2-[4-phenoxy-2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]quinolin-4-one is Nc1c2c(=O)[nH]c3ccccc3c2nn1-c1ccc(Oc2ccccc2)cc1C(F)(F)F.
What is the InChIKey of 3-amino-2-[4-phenoxy-2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]quinolin-4-one?
The InChIKey is GQDBWDNMHJRWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N4O2/c24-23(25,26)16-12-14(32-13-6-2-1-3-7-13)10-11-18(16)30-21(27)19-20(29-30)15-8-4-5-9-17(15)28-22(19)31/h1-12H,27H2,(H,28,31).
What are the key properties of 3-amino-2-[4-phenoxy-2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]quinolin-4-one?
3-amino-2-[4-phenoxy-2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]quinolin-4-one has a molecular weight of 436.39 g/mol, XLogP of 5.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[4-phenoxy-2-(trifluoromethyl)phenyl]-5H-pyrazolo[4,3-c]quinolin-4-one is sourced from PubChem (CID 135600024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).