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

C17H15ClFN3O — CID 949062

IUPAC(1R)-2-(3-chlorophenyl)-1-(4-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESO=C1N(c2cccc(Cl)c2)[C@@H](c2ccc(F)cc2)N2CCCN12
InChIInChI=1S/C17H15ClFN3O/c18-13-3-1-4-15(11-13)22-16(12-5-7-14(19)8-6-12)20-9-2-10-21(20)17(22)23/h1,3-8,11,16H,2,9-10H2/t16-/m0/s1
InChIKeyVETMOGSCSAGQCA-INIZCTEOSA-N
MW331.78 g/mol
LogP4.04
Rot. Bonds2

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

(1R)-2-(3-chlorophenyl)-1-(4-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (PubChem CID 949062) has the molecular formula C17H15ClFN3O and a molecular weight of 331.78 g/mol. Its IUPAC name is (1R)-2-(3-chlorophenyl)-1-(4-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.

Molecular Properties

Compound Name(1R)-2-(3-chlorophenyl)-1-(4-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
PubChem CID949062
Molecular FormulaC17H15ClFN3O
Molecular Weight331.78 g/mol
Exact Mass331.09
IUPAC Name(1R)-2-(3-chlorophenyl)-1-(4-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESO=C1N(c2cccc(Cl)c2)[C@@H](c2ccc(F)cc2)N2CCCN12
InChIInChI=1S/C17H15ClFN3O/c18-13-3-1-4-15(11-13)22-16(12-5-7-14(19)8-6-12)20-9-2-10-21(20)17(22)23/h1,3-8,11,16H,2,9-10H2/t16-/m0/s1
InChIKeyVETMOGSCSAGQCA-INIZCTEOSA-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 (1R)-2-(3-chlorophenyl)-1-(4-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The IUPAC name of (1R)-2-(3-chlorophenyl)-1-(4-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (CID 949062) is (1R)-2-(3-chlorophenyl)-1-(4-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.
What is the SMILES notation for (1R)-2-(3-chlorophenyl)-1-(4-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The canonical SMILES for (1R)-2-(3-chlorophenyl)-1-(4-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is O=C1N(c2cccc(Cl)c2)[C@@H](c2ccc(F)cc2)N2CCCN12.
What is the InChIKey of (1R)-2-(3-chlorophenyl)-1-(4-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The InChIKey is VETMOGSCSAGQCA-INIZCTEOSA-N. The full InChI is InChI=1S/C17H15ClFN3O/c18-13-3-1-4-15(11-13)22-16(12-5-7-14(19)8-6-12)20-9-2-10-21(20)17(22)23/h1,3-8,11,16H,2,9-10H2/t16-/m0/s1.
What are the key properties of (1R)-2-(3-chlorophenyl)-1-(4-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
(1R)-2-(3-chlorophenyl)-1-(4-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 (1R)-2-(3-chlorophenyl)-1-(4-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is sourced from PubChem (CID 949062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).