1-(3-chloro-4-fluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one

C22H14ClFN4O — CID 51351030

IUPAC1-(3-chloro-4-fluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
SMILESCn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(Cl)c5)c4c3c2)cn1
InChIInChI=1S/C22H14ClFN4O/c1-27-12-15(11-26-27)13-2-6-20-17(8-13)22-14(10-25-20)3-7-21(29)28(22)16-4-5-19(24)18(23)9-16/h2-12H,1H3
InChIKeyXVNYMUGONCJJAN-UHFFFAOYSA-N
MW404.83 g/mol
LogP4.73
Rot. Bonds2

About 1-(3-chloro-4-fluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one

1-(3-chloro-4-fluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 51351030) has the molecular formula C22H14ClFN4O and a molecular weight of 404.83 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
PubChem CID51351030
Molecular FormulaC22H14ClFN4O
Molecular Weight404.83 g/mol
Exact Mass404.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
SMILESCn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(Cl)c5)c4c3c2)cn1
InChIInChI=1S/C22H14ClFN4O/c1-27-12-15(11-26-27)13-2-6-20-17(8-13)22-14(10-25-20)3-7-21(29)28(22)16-4-5-19(24)18(23)9-16/h2-12H,1H3
InChIKeyXVNYMUGONCJJAN-UHFFFAOYSA-N
XLogP4.73
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 54.73
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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Related Compounds

(4-(7-chloroquinolin-4-yl)piperazino)(1-phenyl-5-(trifluoromethyl)-1H-pyrazol-4-yl)methanone
CID 2823699
1-[4-fluoranyl-2-(trifluoromethyl)phenyl]-9-(1~{H}-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
CID 51351159
1-(4-fluoro-3-(trifluoromethyl)phenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51350683
1-(4-fluoro-3-(trifluoromethyl)phenyl)-9-(1-methyl-1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51350684
1-(4-fluoro-3-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51350810
1-(4-fluoro-3-methylphenyl)-9-(1-methyl-1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51350918
1-(3-chloro-4-fluorophenyl)-9-(quinolin-3-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51350923
9-(6-aminopyridin-3-yl)-1-(3-chloro-4-fluorophenyl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51351033
1-(3,4-difluorophenyl)-9-(1-methyl-1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51351035
1-(4-fluoro-2-(trifluoromethyl)phenyl)-9-(1-methyl-1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2(1H)-one
CID 51351158
3-[2-(3-Chlorophenyl)pyrazol-3-yl]-1-quinolin-6-ylpyridazin-4-one
CID 59453408
9-(1-Methyl-4-pyrazolyl)-1-[1-(1-oxoprop-2-enyl)-2,3-dihydroindol-6-yl]-2-benzo[h][1,6]naphthyridinone
CID 71748056

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (CID 51351030) is 1-(3-chloro-4-fluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is Cn1cc(-c2ccc3ncc4ccc(=O)n(-c5ccc(F)c(Cl)c5)c4c3c2)cn1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is XVNYMUGONCJJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFN4O/c1-27-12-15(11-26-27)13-2-6-20-17(8-13)22-14(10-25-20)3-7-21(29)28(22)16-4-5-19(24)18(23)9-16/h2-12H,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
1-(3-chloro-4-fluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 404.83 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-9-(1-methylpyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 51351030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).