4-[4,4-dimethyl-2-phenyl-3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-3H-pyrazol-5-yl]benzonitrile

C28H36N4O — CID 72724530

IUPAC4-[4,4-dimethyl-2-phenyl-3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-3H-pyrazol-5-yl]benzonitrile
SMILESCC1(C)C(c2ccc(C#N)cc2)=NN(c2ccccc2)C1CON1C(C)(C)CCCC1(C)C
InChIInChI=1S/C28H36N4O/c1-26(2)17-10-18-27(3,4)32(26)33-20-24-28(5,6)25(22-15-13-21(19-29)14-16-22)30-31(24)23-11-8-7-9-12-23/h7-9,11-16,24H,10,17-18,20H2,1-6H3
InChIKeyGHOGNZIXEKQRNJ-UHFFFAOYSA-N
MW444.62 g/mol
LogP6.15
Rot. Bonds5

About 4-[4,4-dimethyl-2-phenyl-3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-3H-pyrazol-5-yl]benzonitrile

4-[4,4-dimethyl-2-phenyl-3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-3H-pyrazol-5-yl]benzonitrile (PubChem CID 72724530) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is 4-[4,4-dimethyl-2-phenyl-3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-3H-pyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-2-phenyl-3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-3H-pyrazol-5-yl]benzonitrile
PubChem CID72724530
Molecular FormulaC28H36N4O
Molecular Weight444.62 g/mol
Exact Mass444.29
IUPAC Name4-[4,4-dimethyl-2-phenyl-3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-3H-pyrazol-5-yl]benzonitrile
SMILESCC1(C)C(c2ccc(C#N)cc2)=NN(c2ccccc2)C1CON1C(C)(C)CCCC1(C)C
InChIInChI=1S/C28H36N4O/c1-26(2)17-10-18-27(3,4)32(26)33-20-24-28(5,6)25(22-15-13-21(19-29)14-16-22)30-31(24)23-11-8-7-9-12-23/h7-9,11-16,24H,10,17-18,20H2,1-6H3
InChIKeyGHOGNZIXEKQRNJ-UHFFFAOYSA-N
XLogP6.15
TPSA51.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-2-phenyl-3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-3H-pyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[4,4-dimethyl-2-phenyl-3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-3H-pyrazol-5-yl]benzonitrile (CID 72724530) is 4-[4,4-dimethyl-2-phenyl-3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-3H-pyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-2-phenyl-3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-3H-pyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-2-phenyl-3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-3H-pyrazol-5-yl]benzonitrile is CC1(C)C(c2ccc(C#N)cc2)=NN(c2ccccc2)C1CON1C(C)(C)CCCC1(C)C.
What is the InChIKey of 4-[4,4-dimethyl-2-phenyl-3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-3H-pyrazol-5-yl]benzonitrile?
The InChIKey is GHOGNZIXEKQRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O/c1-26(2)17-10-18-27(3,4)32(26)33-20-24-28(5,6)25(22-15-13-21(19-29)14-16-22)30-31(24)23-11-8-7-9-12-23/h7-9,11-16,24H,10,17-18,20H2,1-6H3.
What are the key properties of 4-[4,4-dimethyl-2-phenyl-3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-3H-pyrazol-5-yl]benzonitrile?
4-[4,4-dimethyl-2-phenyl-3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-3H-pyrazol-5-yl]benzonitrile has a molecular weight of 444.62 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-2-phenyl-3-[(2,2,6,6-tetramethylpiperidin-1-yl)oxymethyl]-3H-pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 72724530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).