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

C17H16ClN3O — CID 3820842

IUPAC2-(4-chlorophenyl)-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESO=C1N(c2ccc(Cl)cc2)C(c2ccccc2)N2CCCN12
InChIInChI=1S/C17H16ClN3O/c18-14-7-9-15(10-8-14)21-16(13-5-2-1-3-6-13)19-11-4-12-20(19)17(21)22/h1-3,5-10,16H,4,11-12H2
InChIKeyHMGQLPXMYWDKTK-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.90
Rot. Bonds2

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

2-(4-chlorophenyl)-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (PubChem CID 3820842) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
PubChem CID3820842
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name2-(4-chlorophenyl)-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESO=C1N(c2ccc(Cl)cc2)C(c2ccccc2)N2CCCN12
InChIInChI=1S/C17H16ClN3O/c18-14-7-9-15(10-8-14)21-16(13-5-2-1-3-6-13)19-11-4-12-20(19)17(21)22/h1-3,5-10,16H,4,11-12H2
InChIKeyHMGQLPXMYWDKTK-UHFFFAOYSA-N
XLogP3.90
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (CID 3820842) is 2-(4-chlorophenyl)-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is O=C1N(c2ccc(Cl)cc2)C(c2ccccc2)N2CCCN12.
What is the InChIKey of 2-(4-chlorophenyl)-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The InChIKey is HMGQLPXMYWDKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c18-14-7-9-15(10-8-14)21-16(13-5-2-1-3-6-13)19-11-4-12-20(19)17(21)22/h1-3,5-10,16H,4,11-12H2.
What are the key properties of 2-(4-chlorophenyl)-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
2-(4-chlorophenyl)-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one has a molecular weight of 313.79 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is sourced from PubChem (CID 3820842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).