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

C18H18ClN3O — CID 3645579

IUPAC2-(4-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESCc1ccc(C2N(c3ccc(Cl)cc3)C(=O)N3CCCN23)cc1
InChIInChI=1S/C18H18ClN3O/c1-13-3-5-14(6-4-13)17-20-11-2-12-21(20)18(23)22(17)16-9-7-15(19)8-10-16/h3-10,17H,2,11-12H2,1H3
InChIKeyAXKJDISEYVHZNG-UHFFFAOYSA-N
MW327.82 g/mol
LogP4.21
Rot. Bonds2

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

2-(4-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (PubChem CID 3645579) has the molecular formula C18H18ClN3O and a molecular weight of 327.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
PubChem CID3645579
Molecular FormulaC18H18ClN3O
Molecular Weight327.82 g/mol
Exact Mass327.11
IUPAC Name2-(4-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESCc1ccc(C2N(c3ccc(Cl)cc3)C(=O)N3CCCN23)cc1
InChIInChI=1S/C18H18ClN3O/c1-13-3-5-14(6-4-13)17-20-11-2-12-21(20)18(23)22(17)16-9-7-15(19)8-10-16/h3-10,17H,2,11-12H2,1H3
InChIKeyAXKJDISEYVHZNG-UHFFFAOYSA-N
XLogP4.21
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 54.21
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-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (CID 3645579) is 2-(4-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is Cc1ccc(C2N(c3ccc(Cl)cc3)C(=O)N3CCCN23)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The InChIKey is AXKJDISEYVHZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c1-13-3-5-14(6-4-13)17-20-11-2-12-21(20)18(23)22(17)16-9-7-15(19)8-10-16/h3-10,17H,2,11-12H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
2-(4-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one has a molecular weight of 327.82 g/mol, XLogP of 4.21, 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-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is sourced from PubChem (CID 3645579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).