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

C17H15Cl2N3O — CID 948485

IUPAC(1S)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESO=C1N(c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N2CCCN12
InChIInChI=1S/C17H15Cl2N3O/c18-13-7-5-12(6-8-13)16-20-9-2-10-21(20)17(23)22(16)15-4-1-3-14(19)11-15/h1,3-8,11,16H,2,9-10H2/t16-/m1/s1
InChIKeyCQOBLKLDYYWEQP-MRXNPFEDSA-N
MW348.23 g/mol
LogP4.55
Rot. Bonds2

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

(1S)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (PubChem CID 948485) has the molecular formula C17H15Cl2N3O and a molecular weight of 348.23 g/mol. Its IUPAC name is (1S)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.

Molecular Properties

Compound Name(1S)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
PubChem CID948485
Molecular FormulaC17H15Cl2N3O
Molecular Weight348.23 g/mol
Exact Mass347.06
IUPAC Name(1S)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESO=C1N(c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N2CCCN12
InChIInChI=1S/C17H15Cl2N3O/c18-13-7-5-12(6-8-13)16-20-9-2-10-21(20)17(23)22(16)15-4-1-3-14(19)11-15/h1,3-8,11,16H,2,9-10H2/t16-/m1/s1
InChIKeyCQOBLKLDYYWEQP-MRXNPFEDSA-N
XLogP4.55
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The IUPAC name of (1S)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (CID 948485) is (1S)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.
What is the SMILES notation for (1S)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The canonical SMILES for (1S)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is O=C1N(c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N2CCCN12.
What is the InChIKey of (1S)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The InChIKey is CQOBLKLDYYWEQP-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H15Cl2N3O/c18-13-7-5-12(6-8-13)16-20-9-2-10-21(20)17(23)22(16)15-4-1-3-14(19)11-15/h1,3-8,11,16H,2,9-10H2/t16-/m1/s1.
What are the key properties of (1S)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
(1S)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one has a molecular weight of 348.23 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is sourced from PubChem (CID 948485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).