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

C19H20ClN3O — CID 46256824

IUPAC1-(4-chlorophenyl)-2-(2,6-dimethylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESCc1cccc(C)c1N1C(=O)N2CCCN2C1c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN3O/c1-13-5-3-6-14(2)17(13)23-18(15-7-9-16(20)10-8-15)21-11-4-12-22(21)19(23)24/h3,5-10,18H,4,11-12H2,1-2H3
InChIKeyWTNBDRUIXGKAJT-UHFFFAOYSA-N
MW341.84 g/mol
LogP4.52
Rot. Bonds2

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

1-(4-chlorophenyl)-2-(2,6-dimethylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (PubChem CID 46256824) has the molecular formula C19H20ClN3O and a molecular weight of 341.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(2,6-dimethylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(2,6-dimethylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
PubChem CID46256824
Molecular FormulaC19H20ClN3O
Molecular Weight341.84 g/mol
Exact Mass341.13
IUPAC Name1-(4-chlorophenyl)-2-(2,6-dimethylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESCc1cccc(C)c1N1C(=O)N2CCCN2C1c1ccc(Cl)cc1
InChIInChI=1S/C19H20ClN3O/c1-13-5-3-6-14(2)17(13)23-18(15-7-9-16(20)10-8-15)21-11-4-12-22(21)19(23)24/h3,5-10,18H,4,11-12H2,1-2H3
InChIKeyWTNBDRUIXGKAJT-UHFFFAOYSA-N
XLogP4.52
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(2,6-dimethylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The IUPAC name of 1-(4-chlorophenyl)-2-(2,6-dimethylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (CID 46256824) is 1-(4-chlorophenyl)-2-(2,6-dimethylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(2,6-dimethylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-2-(2,6-dimethylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is Cc1cccc(C)c1N1C(=O)N2CCCN2C1c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(2,6-dimethylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The InChIKey is WTNBDRUIXGKAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O/c1-13-5-3-6-14(2)17(13)23-18(15-7-9-16(20)10-8-15)21-11-4-12-22(21)19(23)24/h3,5-10,18H,4,11-12H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-2-(2,6-dimethylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
1-(4-chlorophenyl)-2-(2,6-dimethylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one has a molecular weight of 341.84 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(2,6-dimethylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is sourced from PubChem (CID 46256824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).