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

C18H18ClN3O2 — CID 950519

IUPAC(1R)-2-(4-chlorophenyl)-1-(3-methoxyphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESCOc1cccc([C@@H]2N(c3ccc(Cl)cc3)C(=O)N3CCCN23)c1
InChIInChI=1S/C18H18ClN3O2/c1-24-16-5-2-4-13(12-16)17-20-10-3-11-21(20)18(23)22(17)15-8-6-14(19)7-9-15/h2,4-9,12,17H,3,10-11H2,1H3/t17-/m0/s1
InChIKeyKXAXXRWWWPOXLL-KRWDZBQOSA-N
MW343.81 g/mol
LogP3.91
Rot. Bonds3

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

(1R)-2-(4-chlorophenyl)-1-(3-methoxyphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (PubChem CID 950519) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is (1R)-2-(4-chlorophenyl)-1-(3-methoxyphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.

Molecular Properties

Compound Name(1R)-2-(4-chlorophenyl)-1-(3-methoxyphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
PubChem CID950519
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name(1R)-2-(4-chlorophenyl)-1-(3-methoxyphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
SMILESCOc1cccc([C@@H]2N(c3ccc(Cl)cc3)C(=O)N3CCCN23)c1
InChIInChI=1S/C18H18ClN3O2/c1-24-16-5-2-4-13(12-16)17-20-10-3-11-21(20)18(23)22(17)15-8-6-14(19)7-9-15/h2,4-9,12,17H,3,10-11H2,1H3/t17-/m0/s1
InChIKeyKXAXXRWWWPOXLL-KRWDZBQOSA-N
XLogP3.91
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichlorophenyl)-1-(3-methoxyphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
CID 3707461
(1S)-2-(3-chlorophenyl)-1-(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
CID 948485
1-(3-methoxyphenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazole-3-thione
CID 5197835
2-(3-chlorophenyl)-1-(4-methylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
CID 3784133
1-(2-chlorophenyl)-2-(4-chlorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
CID 3700278
4-[(1S)-2-(4-chlorophenyl)-3-oxo-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-1-yl]benzonitrile
CID 7623083
(1R)-1-(4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
CID 92666298
1-(4-chlorophenyl)-2-(2,6-dimethylphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
CID 46256824
2-(3-chlorophenyl)-1-(2-methoxyphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
CID 3472201
(1R)-1-(2,4-dichlorophenyl)-2-phenyl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
CID 7621939
(1R)-2-(3-chlorophenyl)-1-(4-fluorophenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
CID 949062
2-phenyl-1-pyridin-3-yl-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
CID 3159759

Frequently Asked Questions

What is the IUPAC name of (1R)-2-(4-chlorophenyl)-1-(3-methoxyphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The IUPAC name of (1R)-2-(4-chlorophenyl)-1-(3-methoxyphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one (CID 950519) is (1R)-2-(4-chlorophenyl)-1-(3-methoxyphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one.
What is the SMILES notation for (1R)-2-(4-chlorophenyl)-1-(3-methoxyphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The canonical SMILES for (1R)-2-(4-chlorophenyl)-1-(3-methoxyphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is COc1cccc([C@@H]2N(c3ccc(Cl)cc3)C(=O)N3CCCN23)c1.
What is the InChIKey of (1R)-2-(4-chlorophenyl)-1-(3-methoxyphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
The InChIKey is KXAXXRWWWPOXLL-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-24-16-5-2-4-13(12-16)17-20-10-3-11-21(20)18(23)22(17)15-8-6-14(19)7-9-15/h2,4-9,12,17H,3,10-11H2,1H3/t17-/m0/s1.
What are the key properties of (1R)-2-(4-chlorophenyl)-1-(3-methoxyphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one?
(1R)-2-(4-chlorophenyl)-1-(3-methoxyphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one has a molecular weight of 343.81 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-(4-chlorophenyl)-1-(3-methoxyphenyl)-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one is sourced from PubChem (CID 950519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).