3-[4-(2-methylpropoxy)phenyl]-1-(oxan-2-yl)indazole-5-carbonitrile

C23H25N3O2 — CID 22480050

IUPAC3-[4-(2-methylpropoxy)phenyl]-1-(oxan-2-yl)indazole-5-carbonitrile
SMILESCC(C)COc1ccc(-c2nn(C3CCCCO3)c3ccc(C#N)cc23)cc1
InChIInChI=1S/C23H25N3O2/c1-16(2)15-28-19-9-7-18(8-10-19)23-20-13-17(14-24)6-11-21(20)26(25-23)22-5-3-4-12-27-22/h6-11,13,16,22H,3-5,12,15H2,1-2H3
InChIKeyFBJFBCXUNNRRIX-UHFFFAOYSA-N
MW375.47 g/mol
LogP5.31
Rot. Bonds5

About 3-[4-(2-methylpropoxy)phenyl]-1-(oxan-2-yl)indazole-5-carbonitrile

3-[4-(2-methylpropoxy)phenyl]-1-(oxan-2-yl)indazole-5-carbonitrile (PubChem CID 22480050) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-[4-(2-methylpropoxy)phenyl]-1-(oxan-2-yl)indazole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-(2-methylpropoxy)phenyl]-1-(oxan-2-yl)indazole-5-carbonitrile
PubChem CID22480050
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name3-[4-(2-methylpropoxy)phenyl]-1-(oxan-2-yl)indazole-5-carbonitrile
SMILESCC(C)COc1ccc(-c2nn(C3CCCCO3)c3ccc(C#N)cc23)cc1
InChIInChI=1S/C23H25N3O2/c1-16(2)15-28-19-9-7-18(8-10-19)23-20-13-17(14-24)6-11-21(20)26(25-23)22-5-3-4-12-27-22/h6-11,13,16,22H,3-5,12,15H2,1-2H3
InChIKeyFBJFBCXUNNRRIX-UHFFFAOYSA-N
XLogP5.31
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropoxy)phenyl]-1-(oxan-2-yl)indazole-5-carbonitrile?
The IUPAC name of 3-[4-(2-methylpropoxy)phenyl]-1-(oxan-2-yl)indazole-5-carbonitrile (CID 22480050) is 3-[4-(2-methylpropoxy)phenyl]-1-(oxan-2-yl)indazole-5-carbonitrile.
What is the SMILES notation for 3-[4-(2-methylpropoxy)phenyl]-1-(oxan-2-yl)indazole-5-carbonitrile?
The canonical SMILES for 3-[4-(2-methylpropoxy)phenyl]-1-(oxan-2-yl)indazole-5-carbonitrile is CC(C)COc1ccc(-c2nn(C3CCCCO3)c3ccc(C#N)cc23)cc1.
What is the InChIKey of 3-[4-(2-methylpropoxy)phenyl]-1-(oxan-2-yl)indazole-5-carbonitrile?
The InChIKey is FBJFBCXUNNRRIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-16(2)15-28-19-9-7-18(8-10-19)23-20-13-17(14-24)6-11-21(20)26(25-23)22-5-3-4-12-27-22/h6-11,13,16,22H,3-5,12,15H2,1-2H3.
What are the key properties of 3-[4-(2-methylpropoxy)phenyl]-1-(oxan-2-yl)indazole-5-carbonitrile?
3-[4-(2-methylpropoxy)phenyl]-1-(oxan-2-yl)indazole-5-carbonitrile has a molecular weight of 375.47 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropoxy)phenyl]-1-(oxan-2-yl)indazole-5-carbonitrile is sourced from PubChem (CID 22480050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).