1-(2-fluorophenyl)-2-(4-phenylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one

C23H20FN3O — CID 46256807

IUPAC1-(2-fluorophenyl)-2-(4-phenylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESO=C1N(c2ccc(-c3ccccc3)cc2)C(c2ccccc2F)N2CCCN12
InChIInChI=1S/C23H20FN3O/c24-21-10-5-4-9-20(21)22-25-15-6-16-26(25)23(28)27(22)19-13-11-18(12-14-19)17-7-2-1-3-8-17/h1-5,7-14,22H,6,15-16H2
InChIKeyWQSSEMPWGVADQN-UHFFFAOYSA-N
MW373.43 g/mol
LogP5.05
Rot. Bonds3

About 1-(2-fluorophenyl)-2-(4-phenylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one

1-(2-fluorophenyl)-2-(4-phenylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (PubChem CID 46256807) has the molecular formula C23H20FN3O and a molecular weight of 373.43 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-2-(4-phenylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.

Molecular Properties

Compound Name1-(2-fluorophenyl)-2-(4-phenylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
PubChem CID46256807
Molecular FormulaC23H20FN3O
Molecular Weight373.43 g/mol
Exact Mass373.16
IUPAC Name1-(2-fluorophenyl)-2-(4-phenylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESO=C1N(c2ccc(-c3ccccc3)cc2)C(c2ccccc2F)N2CCCN12
InChIInChI=1S/C23H20FN3O/c24-21-10-5-4-9-20(21)22-25-15-6-16-26(25)23(28)27(22)19-13-11-18(12-14-19)17-7-2-1-3-8-17/h1-5,7-14,22H,6,15-16H2
InChIKeyWQSSEMPWGVADQN-UHFFFAOYSA-N
XLogP5.05
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.43
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-2-(4-phenylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The IUPAC name of 1-(2-fluorophenyl)-2-(4-phenylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (CID 46256807) is 1-(2-fluorophenyl)-2-(4-phenylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.
What is the SMILES notation for 1-(2-fluorophenyl)-2-(4-phenylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The canonical SMILES for 1-(2-fluorophenyl)-2-(4-phenylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is O=C1N(c2ccc(-c3ccccc3)cc2)C(c2ccccc2F)N2CCCN12.
What is the InChIKey of 1-(2-fluorophenyl)-2-(4-phenylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The InChIKey is WQSSEMPWGVADQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O/c24-21-10-5-4-9-20(21)22-25-15-6-16-26(25)23(28)27(22)19-13-11-18(12-14-19)17-7-2-1-3-8-17/h1-5,7-14,22H,6,15-16H2.
What are the key properties of 1-(2-fluorophenyl)-2-(4-phenylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
1-(2-fluorophenyl)-2-(4-phenylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one has a molecular weight of 373.43 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-2-(4-phenylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is sourced from PubChem (CID 46256807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).