3-[(3,4-dimethoxyphenyl)methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-oxadiazole

C18H20N4O3 — CID 122143315

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2noc(C3CCCc4[nH]ncc43)n2)cc1OC
InChIInChI=1S/C18H20N4O3/c1-23-15-7-6-11(8-16(15)24-2)9-17-20-18(25-22-17)12-4-3-5-14-13(12)10-19-21-14/h6-8,10,12H,3-5,9H2,1-2H3,(H,19,21)
InChIKeyACSSGPXYPZRTBQ-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.87
Rot. Bonds5

About 3-[(3,4-dimethoxyphenyl)methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-oxadiazole

3-[(3,4-dimethoxyphenyl)methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-oxadiazole (PubChem CID 122143315) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-oxadiazole
PubChem CID122143315
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2noc(C3CCCc4[nH]ncc43)n2)cc1OC
InChIInChI=1S/C18H20N4O3/c1-23-15-7-6-11(8-16(15)24-2)9-17-20-18(25-22-17)12-4-3-5-14-13(12)10-19-21-14/h6-8,10,12H,3-5,9H2,1-2H3,(H,19,21)
InChIKeyACSSGPXYPZRTBQ-UHFFFAOYSA-N
XLogP2.87
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-oxadiazole (CID 122143315) is 3-[(3,4-dimethoxyphenyl)methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-oxadiazole is COc1ccc(Cc2noc(C3CCCc4[nH]ncc43)n2)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-oxadiazole?
The InChIKey is ACSSGPXYPZRTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-23-15-7-6-11(8-16(15)24-2)9-17-20-18(25-22-17)12-4-3-5-14-13(12)10-19-21-14/h6-8,10,12H,3-5,9H2,1-2H3,(H,19,21).
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-oxadiazole?
3-[(3,4-dimethoxyphenyl)methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-oxadiazole has a molecular weight of 340.38 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-5-(4,5,6,7-tetrahydro-1H-indazol-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 122143315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).