4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzonitrile

C26H29N3O2 — CID 73292925

IUPAC4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzonitrile
SMILESCOc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C26H29N3O2/c1-25(2)15-20(16-26(3,4)31-25)21-14-23(19-12-10-18(17-27)11-13-19)29(28-21)22-8-6-7-9-24(22)30-5/h6-14,20H,15-16H2,1-5H3
InChIKeyZMWUDKRLIKGGBO-UHFFFAOYSA-N
MW415.54 g/mol
LogP5.87
Rot. Bonds4

About 4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzonitrile

4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzonitrile (PubChem CID 73292925) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzonitrile
PubChem CID73292925
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzonitrile
SMILESCOc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(C#N)cc1
InChIInChI=1S/C26H29N3O2/c1-25(2)15-20(16-26(3,4)31-25)21-14-23(19-12-10-18(17-27)11-13-19)29(28-21)22-8-6-7-9-24(22)30-5/h6-14,20H,15-16H2,1-5H3
InChIKeyZMWUDKRLIKGGBO-UHFFFAOYSA-N
XLogP5.87
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.54
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzonitrile?
The IUPAC name of 4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzonitrile (CID 73292925) is 4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzonitrile.
What is the SMILES notation for 4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzonitrile?
The canonical SMILES for 4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzonitrile is COc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzonitrile?
The InChIKey is ZMWUDKRLIKGGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-25(2)15-20(16-26(3,4)31-25)21-14-23(19-12-10-18(17-27)11-13-19)29(28-21)22-8-6-7-9-24(22)30-5/h6-14,20H,15-16H2,1-5H3.
What are the key properties of 4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzonitrile?
4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzonitrile has a molecular weight of 415.54 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 73292925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).