5-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione

C24H17ClF3N3O2 — CID 19786510

IUPAC5-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
SMILESO=c1n(-c2ccc(C(F)(F)F)cc2)c(=O)n2n1CC(c1ccccc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClF3N3O2/c25-18-10-6-16(7-11-18)21-20(15-4-2-1-3-5-15)14-29-22(32)30(23(33)31(21)29)19-12-8-17(9-13-19)24(26,27)28/h1-13,20-21H,14H2
InChIKeyMTSWILMXDSIUPW-UHFFFAOYSA-N
MW471.87 g/mol
LogP4.86
Rot. Bonds3

About 5-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione

5-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione (PubChem CID 19786510) has the molecular formula C24H17ClF3N3O2 and a molecular weight of 471.87 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
PubChem CID19786510
Molecular FormulaC24H17ClF3N3O2
Molecular Weight471.87 g/mol
Exact Mass471.10
IUPAC Name5-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione
SMILESO=c1n(-c2ccc(C(F)(F)F)cc2)c(=O)n2n1CC(c1ccccc1)C2c1ccc(Cl)cc1
InChIInChI=1S/C24H17ClF3N3O2/c25-18-10-6-16(7-11-18)21-20(15-4-2-1-3-5-15)14-29-22(32)30(23(33)31(21)29)19-12-8-17(9-13-19)24(26,27)28/h1-13,20-21H,14H2
InChIKeyMTSWILMXDSIUPW-UHFFFAOYSA-N
XLogP4.86
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.87
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
The IUPAC name of 5-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione (CID 19786510) is 5-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione.
What is the SMILES notation for 5-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
The canonical SMILES for 5-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione is O=c1n(-c2ccc(C(F)(F)F)cc2)c(=O)n2n1CC(c1ccccc1)C2c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
The InChIKey is MTSWILMXDSIUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N3O2/c25-18-10-6-16(7-11-18)21-20(15-4-2-1-3-5-15)14-29-22(32)30(23(33)31(21)29)19-12-8-17(9-13-19)24(26,27)28/h1-13,20-21H,14H2.
What are the key properties of 5-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione?
5-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione has a molecular weight of 471.87 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-6-phenyl-2-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[1,2-a][1,2,4]triazole-1,3-dione is sourced from PubChem (CID 19786510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).