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

C17H15ClFN3O — CID 46256812

IUPAC2-(4-chlorophenyl)-1-(2-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESO=C1N(c2ccc(Cl)cc2)C(c2ccccc2F)N2CCCN12
InChIInChI=1S/C17H15ClFN3O/c18-12-6-8-13(9-7-12)22-16(14-4-1-2-5-15(14)19)20-10-3-11-21(20)17(22)23/h1-2,4-9,16H,3,10-11H2
InChIKeyHALUUCRUSZYBNK-UHFFFAOYSA-N
MW331.78 g/mol
LogP4.04
Rot. Bonds2

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

2-(4-chlorophenyl)-1-(2-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (PubChem CID 46256812) has the molecular formula C17H15ClFN3O and a molecular weight of 331.78 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(2-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(2-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
PubChem CID46256812
Molecular FormulaC17H15ClFN3O
Molecular Weight331.78 g/mol
Exact Mass331.09
IUPAC Name2-(4-chlorophenyl)-1-(2-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESO=C1N(c2ccc(Cl)cc2)C(c2ccccc2F)N2CCCN12
InChIInChI=1S/C17H15ClFN3O/c18-12-6-8-13(9-7-12)22-16(14-4-1-2-5-15(14)19)20-10-3-11-21(20)17(22)23/h1-2,4-9,16H,3,10-11H2
InChIKeyHALUUCRUSZYBNK-UHFFFAOYSA-N
XLogP4.04
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 54.04
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-(2-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-1-(2-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (CID 46256812) is 2-(4-chlorophenyl)-1-(2-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(2-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-1-(2-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is O=C1N(c2ccc(Cl)cc2)C(c2ccccc2F)N2CCCN12.
What is the InChIKey of 2-(4-chlorophenyl)-1-(2-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The InChIKey is HALUUCRUSZYBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O/c18-12-6-8-13(9-7-12)22-16(14-4-1-2-5-15(14)19)20-10-3-11-21(20)17(22)23/h1-2,4-9,16H,3,10-11H2.
What are the key properties of 2-(4-chlorophenyl)-1-(2-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
2-(4-chlorophenyl)-1-(2-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one has a molecular weight of 331.78 g/mol, XLogP of 4.04, 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-(2-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is sourced from PubChem (CID 46256812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).