3-[(2-nitrophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-2H-pyrazolo[4,3-c][1,8]naphthyridin-4-one

C23H14F3N5O4 — CID 68950594

IUPAC3-[(2-nitrophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-2H-pyrazolo[4,3-c][1,8]naphthyridin-4-one
SMILESO=c1c2c(Cc3ccccc3[N+](=O)[O-])[nH]nc2c2cccnc2n1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H14F3N5O4/c24-23(25,26)35-15-7-3-6-14(12-15)30-21-16(8-4-10-27-21)20-19(22(30)32)17(28-29-20)11-13-5-1-2-9-18(13)31(33)34/h1-10,12H,11H2,(H,28,29)
InChIKeyIWHVABVSGKGVJU-UHFFFAOYSA-N
MW481.39 g/mol
LogP4.66
Rot. Bonds5

About 3-[(2-nitrophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-2H-pyrazolo[4,3-c][1,8]naphthyridin-4-one

3-[(2-nitrophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-2H-pyrazolo[4,3-c][1,8]naphthyridin-4-one (PubChem CID 68950594) has the molecular formula C23H14F3N5O4 and a molecular weight of 481.39 g/mol. Its IUPAC name is 3-[(2-nitrophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-2H-pyrazolo[4,3-c][1,8]naphthyridin-4-one.

Molecular Properties

Compound Name3-[(2-nitrophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-2H-pyrazolo[4,3-c][1,8]naphthyridin-4-one
PubChem CID68950594
Molecular FormulaC23H14F3N5O4
Molecular Weight481.39 g/mol
Exact Mass481.10
IUPAC Name3-[(2-nitrophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-2H-pyrazolo[4,3-c][1,8]naphthyridin-4-one
SMILESO=c1c2c(Cc3ccccc3[N+](=O)[O-])[nH]nc2c2cccnc2n1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H14F3N5O4/c24-23(25,26)35-15-7-3-6-14(12-15)30-21-16(8-4-10-27-21)20-19(22(30)32)17(28-29-20)11-13-5-1-2-9-18(13)31(33)34/h1-10,12H,11H2,(H,28,29)
InChIKeyIWHVABVSGKGVJU-UHFFFAOYSA-N
XLogP4.66
TPSA115.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.39
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-nitrophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-2H-pyrazolo[4,3-c][1,8]naphthyridin-4-one?
The IUPAC name of 3-[(2-nitrophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-2H-pyrazolo[4,3-c][1,8]naphthyridin-4-one (CID 68950594) is 3-[(2-nitrophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-2H-pyrazolo[4,3-c][1,8]naphthyridin-4-one.
What is the SMILES notation for 3-[(2-nitrophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-2H-pyrazolo[4,3-c][1,8]naphthyridin-4-one?
The canonical SMILES for 3-[(2-nitrophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-2H-pyrazolo[4,3-c][1,8]naphthyridin-4-one is O=c1c2c(Cc3ccccc3[N+](=O)[O-])[nH]nc2c2cccnc2n1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-[(2-nitrophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-2H-pyrazolo[4,3-c][1,8]naphthyridin-4-one?
The InChIKey is IWHVABVSGKGVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F3N5O4/c24-23(25,26)35-15-7-3-6-14(12-15)30-21-16(8-4-10-27-21)20-19(22(30)32)17(28-29-20)11-13-5-1-2-9-18(13)31(33)34/h1-10,12H,11H2,(H,28,29).
What are the key properties of 3-[(2-nitrophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-2H-pyrazolo[4,3-c][1,8]naphthyridin-4-one?
3-[(2-nitrophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-2H-pyrazolo[4,3-c][1,8]naphthyridin-4-one has a molecular weight of 481.39 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-nitrophenyl)methyl]-5-[3-(trifluoromethoxy)phenyl]-2H-pyrazolo[4,3-c][1,8]naphthyridin-4-one is sourced from PubChem (CID 68950594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).