1-(2-chloro-4-fluorophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one

C21H12ClFN4O — CID 58525195

IUPAC1-(2-chloro-4-fluorophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(-c4cn[nH]c4)cc3c2n1-c1ccc(F)cc1Cl
InChIInChI=1S/C21H12ClFN4O/c22-17-8-15(23)3-5-19(17)27-20(28)6-2-13-9-24-18-4-1-12(7-16(18)21(13)27)14-10-25-26-11-14/h1-11H,(H,25,26)
InChIKeyXYFDPTSGKJUETN-UHFFFAOYSA-N
MW390.81 g/mol
LogP4.72
Rot. Bonds2

About 1-(2-chloro-4-fluorophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one

1-(2-chloro-4-fluorophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 58525195) has the molecular formula C21H12ClFN4O and a molecular weight of 390.81 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
PubChem CID58525195
Molecular FormulaC21H12ClFN4O
Molecular Weight390.81 g/mol
Exact Mass390.07
IUPAC Name1-(2-chloro-4-fluorophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
SMILESO=c1ccc2cnc3ccc(-c4cn[nH]c4)cc3c2n1-c1ccc(F)cc1Cl
InChIInChI=1S/C21H12ClFN4O/c22-17-8-15(23)3-5-19(17)27-20(28)6-2-13-9-24-18-4-1-12(7-16(18)21(13)27)14-10-25-26-11-14/h1-11H,(H,25,26)
InChIKeyXYFDPTSGKJUETN-UHFFFAOYSA-N
XLogP4.72
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.81
LogP ≤ 54.72
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-(2-chloro-4-fluorophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (CID 58525195) is 1-(2-chloro-4-fluorophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is O=c1ccc2cnc3ccc(-c4cn[nH]c4)cc3c2n1-c1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is XYFDPTSGKJUETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClFN4O/c22-17-8-15(23)3-5-19(17)27-20(28)6-2-13-9-24-18-4-1-12(7-16(18)21(13)27)14-10-25-26-11-14/h1-11H,(H,25,26).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
1-(2-chloro-4-fluorophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 390.81 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 58525195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).