7-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one

C24H19ClF3N3O — CID 19786514

IUPAC7-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESO=C1N(c2ccc(C(F)(F)F)cc2)CN2C(c3ccc(Cl)cc3)C(c3ccccc3)CN12
InChIInChI=1S/C24H19ClF3N3O/c25-19-10-6-17(7-11-19)22-21(16-4-2-1-3-5-16)14-30-23(32)29(15-31(22)30)20-12-8-18(9-13-20)24(26,27)28/h1-13,21-22H,14-15H2
InChIKeyAPNAFGOCGMBGHB-UHFFFAOYSA-N
MW457.88 g/mol
LogP6.31
Rot. Bonds3

About 7-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one

7-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (PubChem CID 19786514) has the molecular formula C24H19ClF3N3O and a molecular weight of 457.88 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.

Molecular Properties

Compound Name7-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
PubChem CID19786514
Molecular FormulaC24H19ClF3N3O
Molecular Weight457.88 g/mol
Exact Mass457.12
IUPAC Name7-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESO=C1N(c2ccc(C(F)(F)F)cc2)CN2C(c3ccc(Cl)cc3)C(c3ccccc3)CN12
InChIInChI=1S/C24H19ClF3N3O/c25-19-10-6-17(7-11-19)22-21(16-4-2-1-3-5-16)14-30-23(32)29(15-31(22)30)20-12-8-18(9-13-20)24(26,27)28/h1-13,21-22H,14-15H2
InChIKeyAPNAFGOCGMBGHB-UHFFFAOYSA-N
XLogP6.31
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.88
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The IUPAC name of 7-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (CID 19786514) is 7-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.
What is the SMILES notation for 7-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The canonical SMILES for 7-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is O=C1N(c2ccc(C(F)(F)F)cc2)CN2C(c3ccc(Cl)cc3)C(c3ccccc3)CN12.
What is the InChIKey of 7-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The InChIKey is APNAFGOCGMBGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N3O/c25-19-10-6-17(7-11-19)22-21(16-4-2-1-3-5-16)14-30-23(32)29(15-31(22)30)20-12-8-18(9-13-20)24(26,27)28/h1-13,21-22H,14-15H2.
What are the key properties of 7-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
7-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one has a molecular weight of 457.88 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is sourced from PubChem (CID 19786514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).