1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one

C22H12F4N4O — CID 51351159

IUPAC1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(-c4cn[nH]c4)cc3c2n1-c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C22H12F4N4O/c23-15-3-5-19(17(8-15)22(24,25)26)30-20(31)6-2-13-9-27-18-4-1-12(7-16(18)21(13)30)14-10-28-29-11-14/h1-11H,(H,28,29)
InChIKeyGDVQGEPAYBCRBS-UHFFFAOYSA-N
MW424.36 g/mol
LogP5.09
Rot. Bonds2

About 1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one

1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 51351159) has the molecular formula C22H12F4N4O and a molecular weight of 424.36 g/mol. Its IUPAC name is 1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
PubChem CID51351159
Molecular FormulaC22H12F4N4O
Molecular Weight424.36 g/mol
Exact Mass424.09
IUPAC Name1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(-c4cn[nH]c4)cc3c2n1-c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C22H12F4N4O/c23-15-3-5-19(17(8-15)22(24,25)26)30-20(31)6-2-13-9-27-18-4-1-12(7-16(18)21(13)30)14-10-28-29-11-14/h1-11H,(H,28,29)
InChIKeyGDVQGEPAYBCRBS-UHFFFAOYSA-N
XLogP5.09
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.36
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (CID 51351159) is 1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is O=c1ccc2cnc3ccc(-c4cn[nH]c4)cc3c2n1-c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is GDVQGEPAYBCRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F4N4O/c23-15-3-5-19(17(8-15)22(24,25)26)30-20(31)6-2-13-9-27-18-4-1-12(7-16(18)21(13)30)14-10-28-29-11-14/h1-11H,(H,28,29).
What are the key properties of 1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 424.36 g/mol, XLogP of 5.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 51351159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).