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

C26H17F3N6O — CID 58524969

IUPAC1-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
SMILESCc1cn(-c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cn[nH]c6)cc5c43)cc2C(F)(F)F)cn1
InChIInChI=1S/C26H17F3N6O/c1-15-13-34(14-31-15)23-6-4-19(9-21(23)26(27,28)29)35-24(36)7-3-17-10-30-22-5-2-16(8-20(22)25(17)35)18-11-32-33-12-18/h2-14H,1H3,(H,32,33)
InChIKeyJJUGYAUOQIMQNA-UHFFFAOYSA-N
MW486.46 g/mol
LogP5.44
Rot. Bonds3

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

1-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (PubChem CID 58524969) has the molecular formula C26H17F3N6O and a molecular weight of 486.46 g/mol. Its IUPAC name is 1-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name1-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
PubChem CID58524969
Molecular FormulaC26H17F3N6O
Molecular Weight486.46 g/mol
Exact Mass486.14
IUPAC Name1-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one
SMILESCc1cn(-c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cn[nH]c6)cc5c43)cc2C(F)(F)F)cn1
InChIInChI=1S/C26H17F3N6O/c1-15-13-34(14-31-15)23-6-4-19(9-21(23)26(27,28)29)35-24(36)7-3-17-10-30-22-5-2-16(8-20(22)25(17)35)18-11-32-33-12-18/h2-14H,1H3,(H,32,33)
InChIKeyJJUGYAUOQIMQNA-UHFFFAOYSA-N
XLogP5.44
TPSA81.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.46
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 1-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one (CID 58524969) is 1-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 1-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 1-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is Cc1cn(-c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cn[nH]c6)cc5c43)cc2C(F)(F)F)cn1.
What is the InChIKey of 1-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
The InChIKey is JJUGYAUOQIMQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N6O/c1-15-13-34(14-31-15)23-6-4-19(9-21(23)26(27,28)29)35-24(36)7-3-17-10-30-22-5-2-16(8-20(22)25(17)35)18-11-32-33-12-18/h2-14H,1H3,(H,32,33).
What are the key properties of 1-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one?
1-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one has a molecular weight of 486.46 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylimidazol-1-yl)-3-(trifluoromethyl)phenyl]-9-(1H-pyrazol-4-yl)benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 58524969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).