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

C27H34N2O3 — CID 73292408

IUPAC1-[4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]phenyl]ethanol
SMILESCOc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(C(C)O)cc1
InChIInChI=1S/C27H34N2O3/c1-18(30)19-11-13-20(14-12-19)24-15-22(21-16-26(2,3)32-27(4,5)17-21)28-29(24)23-9-7-8-10-25(23)31-6/h7-15,18,21,30H,16-17H2,1-6H3
InChIKeyPIQHAFGJHAIHII-UHFFFAOYSA-N
MW434.58 g/mol
LogP6.05
Rot. Bonds5

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

1-[4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]phenyl]ethanol (PubChem CID 73292408) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-[4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]phenyl]ethanol.

Molecular Properties

Compound Name1-[4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]phenyl]ethanol
PubChem CID73292408
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name1-[4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]phenyl]ethanol
SMILESCOc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(C(C)O)cc1
InChIInChI=1S/C27H34N2O3/c1-18(30)19-11-13-20(14-12-19)24-15-22(21-16-26(2,3)32-27(4,5)17-21)28-29(24)23-9-7-8-10-25(23)31-6/h7-15,18,21,30H,16-17H2,1-6H3
InChIKeyPIQHAFGJHAIHII-UHFFFAOYSA-N
XLogP6.05
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]phenyl]ethanol?
The IUPAC name of 1-[4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]phenyl]ethanol (CID 73292408) is 1-[4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]phenyl]ethanol.
What is the SMILES notation for 1-[4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]phenyl]ethanol?
The canonical SMILES for 1-[4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]phenyl]ethanol is COc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(C(C)O)cc1.
What is the InChIKey of 1-[4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]phenyl]ethanol?
The InChIKey is PIQHAFGJHAIHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-18(30)19-11-13-20(14-12-19)24-15-22(21-16-26(2,3)32-27(4,5)17-21)28-29(24)23-9-7-8-10-25(23)31-6/h7-15,18,21,30H,16-17H2,1-6H3.
What are the key properties of 1-[4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]phenyl]ethanol?
1-[4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]phenyl]ethanol has a molecular weight of 434.58 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]phenyl]ethanol is sourced from PubChem (CID 73292408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).