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

C17H14Cl3N3O — CID 1330028

IUPAC(1R)-1-(2-chlorophenyl)-2-(3,4-dichlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESO=C1N(c2ccc(Cl)c(Cl)c2)[C@@H](c2ccccc2Cl)N2CCCN12
InChIInChI=1S/C17H14Cl3N3O/c18-13-5-2-1-4-12(13)16-21-8-3-9-22(21)17(24)23(16)11-6-7-14(19)15(20)10-11/h1-2,4-7,10,16H,3,8-9H2/t16-/m0/s1
InChIKeyMPUHEVSXHXCJDI-INIZCTEOSA-N
MW382.68 g/mol
LogP5.21
Rot. Bonds2

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

(1R)-1-(2-chlorophenyl)-2-(3,4-dichlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (PubChem CID 1330028) has the molecular formula C17H14Cl3N3O and a molecular weight of 382.68 g/mol. Its IUPAC name is (1R)-1-(2-chlorophenyl)-2-(3,4-dichlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.

Molecular Properties

Compound Name(1R)-1-(2-chlorophenyl)-2-(3,4-dichlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
PubChem CID1330028
Molecular FormulaC17H14Cl3N3O
Molecular Weight382.68 g/mol
Exact Mass381.02
IUPAC Name(1R)-1-(2-chlorophenyl)-2-(3,4-dichlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESO=C1N(c2ccc(Cl)c(Cl)c2)[C@@H](c2ccccc2Cl)N2CCCN12
InChIInChI=1S/C17H14Cl3N3O/c18-13-5-2-1-4-12(13)16-21-8-3-9-22(21)17(24)23(16)11-6-7-14(19)15(20)10-11/h1-2,4-7,10,16H,3,8-9H2/t16-/m0/s1
InChIKeyMPUHEVSXHXCJDI-INIZCTEOSA-N
XLogP5.21
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.68
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-chlorophenyl)-2-(3,4-dichlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The IUPAC name of (1R)-1-(2-chlorophenyl)-2-(3,4-dichlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (CID 1330028) is (1R)-1-(2-chlorophenyl)-2-(3,4-dichlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.
What is the SMILES notation for (1R)-1-(2-chlorophenyl)-2-(3,4-dichlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The canonical SMILES for (1R)-1-(2-chlorophenyl)-2-(3,4-dichlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is O=C1N(c2ccc(Cl)c(Cl)c2)[C@@H](c2ccccc2Cl)N2CCCN12.
What is the InChIKey of (1R)-1-(2-chlorophenyl)-2-(3,4-dichlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The InChIKey is MPUHEVSXHXCJDI-INIZCTEOSA-N. The full InChI is InChI=1S/C17H14Cl3N3O/c18-13-5-2-1-4-12(13)16-21-8-3-9-22(21)17(24)23(16)11-6-7-14(19)15(20)10-11/h1-2,4-7,10,16H,3,8-9H2/t16-/m0/s1.
What are the key properties of (1R)-1-(2-chlorophenyl)-2-(3,4-dichlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
(1R)-1-(2-chlorophenyl)-2-(3,4-dichlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one has a molecular weight of 382.68 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-chlorophenyl)-2-(3,4-dichlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is sourced from PubChem (CID 1330028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).