5-(4,5-dihydro-2H-benzo[g]indazol-3-yl)-3-phenyl-4-(trifluoromethyl)-1,2-oxazole

C21H14F3N3O — CID 141298164

IUPAC5-(4,5-dihydro-2H-benzo[g]indazol-3-yl)-3-phenyl-4-(trifluoromethyl)-1,2-oxazole
SMILESFC(F)(F)c1c(-c2ccccc2)noc1-c1[nH]nc2c1CCc1ccccc1-2
InChIInChI=1S/C21H14F3N3O/c22-21(23,24)16-17(13-7-2-1-3-8-13)27-28-20(16)19-15-11-10-12-6-4-5-9-14(12)18(15)25-26-19/h1-9H,10-11H2,(H,25,26)
InChIKeyDPYNRSOCXQYABA-UHFFFAOYSA-N
MW381.36 g/mol
LogP5.52
Rot. Bonds2

About 5-(4,5-dihydro-2H-benzo[g]indazol-3-yl)-3-phenyl-4-(trifluoromethyl)-1,2-oxazole

5-(4,5-dihydro-2H-benzo[g]indazol-3-yl)-3-phenyl-4-(trifluoromethyl)-1,2-oxazole (PubChem CID 141298164) has the molecular formula C21H14F3N3O and a molecular weight of 381.36 g/mol. Its IUPAC name is 5-(4,5-dihydro-2H-benzo[g]indazol-3-yl)-3-phenyl-4-(trifluoromethyl)-1,2-oxazole.

Molecular Properties

Compound Name5-(4,5-dihydro-2H-benzo[g]indazol-3-yl)-3-phenyl-4-(trifluoromethyl)-1,2-oxazole
PubChem CID141298164
Molecular FormulaC21H14F3N3O
Molecular Weight381.36 g/mol
Exact Mass381.11
IUPAC Name5-(4,5-dihydro-2H-benzo[g]indazol-3-yl)-3-phenyl-4-(trifluoromethyl)-1,2-oxazole
SMILESFC(F)(F)c1c(-c2ccccc2)noc1-c1[nH]nc2c1CCc1ccccc1-2
InChIInChI=1S/C21H14F3N3O/c22-21(23,24)16-17(13-7-2-1-3-8-13)27-28-20(16)19-15-11-10-12-6-4-5-9-14(12)18(15)25-26-19/h1-9H,10-11H2,(H,25,26)
InChIKeyDPYNRSOCXQYABA-UHFFFAOYSA-N
XLogP5.52
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.36
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dihydro-2H-benzo[g]indazol-3-yl)-3-phenyl-4-(trifluoromethyl)-1,2-oxazole?
The IUPAC name of 5-(4,5-dihydro-2H-benzo[g]indazol-3-yl)-3-phenyl-4-(trifluoromethyl)-1,2-oxazole (CID 141298164) is 5-(4,5-dihydro-2H-benzo[g]indazol-3-yl)-3-phenyl-4-(trifluoromethyl)-1,2-oxazole.
What is the SMILES notation for 5-(4,5-dihydro-2H-benzo[g]indazol-3-yl)-3-phenyl-4-(trifluoromethyl)-1,2-oxazole?
The canonical SMILES for 5-(4,5-dihydro-2H-benzo[g]indazol-3-yl)-3-phenyl-4-(trifluoromethyl)-1,2-oxazole is FC(F)(F)c1c(-c2ccccc2)noc1-c1[nH]nc2c1CCc1ccccc1-2.
What is the InChIKey of 5-(4,5-dihydro-2H-benzo[g]indazol-3-yl)-3-phenyl-4-(trifluoromethyl)-1,2-oxazole?
The InChIKey is DPYNRSOCXQYABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O/c22-21(23,24)16-17(13-7-2-1-3-8-13)27-28-20(16)19-15-11-10-12-6-4-5-9-14(12)18(15)25-26-19/h1-9H,10-11H2,(H,25,26).
What are the key properties of 5-(4,5-dihydro-2H-benzo[g]indazol-3-yl)-3-phenyl-4-(trifluoromethyl)-1,2-oxazole?
5-(4,5-dihydro-2H-benzo[g]indazol-3-yl)-3-phenyl-4-(trifluoromethyl)-1,2-oxazole has a molecular weight of 381.36 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dihydro-2H-benzo[g]indazol-3-yl)-3-phenyl-4-(trifluoromethyl)-1,2-oxazole is sourced from PubChem (CID 141298164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).