3-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propane-1,2-diol

C28H33N5O3 — CID 46239446

IUPAC3-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propane-1,2-diol
SMILESCc1cc(-c2noc(-c3nn(Cc4cccnc4)c4c3CCC(C)(C)C4)n2)cc(C)c1CC(O)CO
InChIInChI=1S/C28H33N5O3/c1-17-10-20(11-18(2)23(17)12-21(35)16-34)26-30-27(36-32-26)25-22-7-8-28(3,4)13-24(22)33(31-25)15-19-6-5-9-29-14-19/h5-6,9-11,14,21,34-35H,7-8,12-13,15-16H2,1-4H3
InChIKeyZQQKORQNLHGULU-UHFFFAOYSA-N
MW487.60 g/mol
LogP4.07
Rot. Bonds7

About 3-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propane-1,2-diol

3-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propane-1,2-diol (PubChem CID 46239446) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is 3-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propane-1,2-diol
PubChem CID46239446
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC Name3-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propane-1,2-diol
SMILESCc1cc(-c2noc(-c3nn(Cc4cccnc4)c4c3CCC(C)(C)C4)n2)cc(C)c1CC(O)CO
InChIInChI=1S/C28H33N5O3/c1-17-10-20(11-18(2)23(17)12-21(35)16-34)26-30-27(36-32-26)25-22-7-8-28(3,4)13-24(22)33(31-25)15-19-6-5-9-29-14-19/h5-6,9-11,14,21,34-35H,7-8,12-13,15-16H2,1-4H3
InChIKeyZQQKORQNLHGULU-UHFFFAOYSA-N
XLogP4.07
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propane-1,2-diol?
The IUPAC name of 3-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propane-1,2-diol (CID 46239446) is 3-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propane-1,2-diol.
What is the SMILES notation for 3-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propane-1,2-diol?
The canonical SMILES for 3-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propane-1,2-diol is Cc1cc(-c2noc(-c3nn(Cc4cccnc4)c4c3CCC(C)(C)C4)n2)cc(C)c1CC(O)CO.
What is the InChIKey of 3-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propane-1,2-diol?
The InChIKey is ZQQKORQNLHGULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-17-10-20(11-18(2)23(17)12-21(35)16-34)26-30-27(36-32-26)25-22-7-8-28(3,4)13-24(22)33(31-25)15-19-6-5-9-29-14-19/h5-6,9-11,14,21,34-35H,7-8,12-13,15-16H2,1-4H3.
What are the key properties of 3-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propane-1,2-diol?
3-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propane-1,2-diol has a molecular weight of 487.60 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[6,6-dimethyl-1-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-3-yl]-1,2,4-oxadiazol-3-yl]-2,6-dimethylphenyl]propane-1,2-diol is sourced from PubChem (CID 46239446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).