1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one

C23H14F4N4O — CID 51350684

IUPAC1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
SMILESCn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C23H14F4N4O/c1-30-12-15(11-29-30)13-2-6-20-17(8-13)22-14(10-28-20)3-7-21(32)31(22)16-4-5-19(24)18(9-16)23(25,26)27/h2-12H,1H3
InChIKeyZMZBHJVQMHCCEZ-UHFFFAOYSA-N
MW438.38 g/mol
LogP5.10
Rot. Bonds2

About 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one

1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 51350684) has the molecular formula C23H14F4N4O and a molecular weight of 438.38 g/mol. Its IUPAC name is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
PubChem CID51350684
Molecular FormulaC23H14F4N4O
Molecular Weight438.38 g/mol
Exact Mass438.11
IUPAC Name1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
SMILESCn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C23H14F4N4O/c1-30-12-15(11-29-30)13-2-6-20-17(8-13)22-14(10-28-20)3-7-21(32)31(22)16-4-5-19(24)18(9-16)23(25,26)27/h2-12H,1H3
InChIKeyZMZBHJVQMHCCEZ-UHFFFAOYSA-N
XLogP5.10
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.38
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (CID 51350684) is 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is Cn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(C(F)(F)F)c5)c4c3c2)cn1.
What is the InChIKey of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is ZMZBHJVQMHCCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F4N4O/c1-30-12-15(11-29-30)13-2-6-20-17(8-13)22-14(10-28-20)3-7-21(32)31(22)16-4-5-19(24)18(9-16)23(25,26)27/h2-12H,1H3.
What are the key properties of 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 438.38 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-3-(trifluoromethyl)phenyl]-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 51350684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).