1-(3-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one

C22H16N4O — CID 58525137

IUPAC1-(3-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
SMILESCc1cccc(-n2c(=O)ccc3cnc4ccc(-c5cn[nH]c5)cc4c32)c1
InChIInChI=1S/C22H16N4O/c1-14-3-2-4-18(9-14)26-21(27)8-6-16-11-23-20-7-5-15(10-19(20)22(16)26)17-12-24-25-13-17/h2-13H,1H3,(H,24,25)
InChIKeyNXIZQLBMPPLASB-UHFFFAOYSA-N
MW352.40 g/mol
LogP4.24
Rot. Bonds2

About 1-(3-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one

1-(3-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 58525137) has the molecular formula C22H16N4O and a molecular weight of 352.40 g/mol. Its IUPAC name is 1-(3-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-(3-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
PubChem CID58525137
Molecular FormulaC22H16N4O
Molecular Weight352.40 g/mol
Exact Mass352.13
IUPAC Name1-(3-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
SMILESCc1cccc(-n2c(=O)ccc3cnc4ccc(-c5cn[nH]c5)cc4c32)c1
InChIInChI=1S/C22H16N4O/c1-14-3-2-4-18(9-14)26-21(27)8-6-16-11-23-20-7-5-15(10-19(20)22(16)26)17-12-24-25-13-17/h2-13H,1H3,(H,24,25)
InChIKeyNXIZQLBMPPLASB-UHFFFAOYSA-N
XLogP4.24
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 54.24
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-(3-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-(3-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (CID 58525137) is 1-(3-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-(3-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-(3-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is Cc1cccc(-n2c(=O)ccc3cnc4ccc(-c5cn[nH]c5)cc4c32)c1.
What is the InChIKey of 1-(3-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is NXIZQLBMPPLASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O/c1-14-3-2-4-18(9-14)26-21(27)8-6-16-11-23-20-7-5-15(10-19(20)22(16)26)17-12-24-25-13-17/h2-13H,1H3,(H,24,25).
What are the key properties of 1-(3-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
1-(3-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 352.40 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 58525137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).