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

C20H23N3O — CID 71116651

IUPAC3-methyl-4-[3-(oxan-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile
SMILESCc1cc(C#N)ccc1C1CCCc2[nH]nc(C3CCCCO3)c21
InChIInChI=1S/C20H23N3O/c1-13-11-14(12-21)8-9-15(13)16-5-4-6-17-19(16)20(23-22-17)18-7-2-3-10-24-18/h8-9,11,16,18H,2-7,10H2,1H3,(H,22,23)
InChIKeyYZNMETXDAQPWFC-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.30
Rot. Bonds2

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

3-methyl-4-[3-(oxan-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile (PubChem CID 71116651) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-methyl-4-[3-(oxan-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[3-(oxan-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile
PubChem CID71116651
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC Name3-methyl-4-[3-(oxan-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile
SMILESCc1cc(C#N)ccc1C1CCCc2[nH]nc(C3CCCCO3)c21
InChIInChI=1S/C20H23N3O/c1-13-11-14(12-21)8-9-15(13)16-5-4-6-17-19(16)20(23-22-17)18-7-2-3-10-24-18/h8-9,11,16,18H,2-7,10H2,1H3,(H,22,23)
InChIKeyYZNMETXDAQPWFC-UHFFFAOYSA-N
XLogP4.30
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(oxan-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile?
The IUPAC name of 3-methyl-4-[3-(oxan-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile (CID 71116651) is 3-methyl-4-[3-(oxan-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[3-(oxan-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile?
The canonical SMILES for 3-methyl-4-[3-(oxan-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile is Cc1cc(C#N)ccc1C1CCCc2[nH]nc(C3CCCCO3)c21.
What is the InChIKey of 3-methyl-4-[3-(oxan-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile?
The InChIKey is YZNMETXDAQPWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-13-11-14(12-21)8-9-15(13)16-5-4-6-17-19(16)20(23-22-17)18-7-2-3-10-24-18/h8-9,11,16,18H,2-7,10H2,1H3,(H,22,23).
What are the key properties of 3-methyl-4-[3-(oxan-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile?
3-methyl-4-[3-(oxan-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile has a molecular weight of 321.42 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(oxan-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile is sourced from PubChem (CID 71116651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).