5-(4-ethoxyphenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole

C27H34N2O3 — CID 73293096

IUPAC5-(4-ethoxyphenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole
SMILESCCOc1ccc(-c2cc(C3CC(C)(C)OC(C)(C)C3)nn2-c2ccccc2OC)cc1
InChIInChI=1S/C27H34N2O3/c1-7-31-21-14-12-19(13-15-21)24-16-22(20-17-26(2,3)32-27(4,5)18-20)28-29(24)23-10-8-9-11-25(23)30-6/h8-16,20H,7,17-18H2,1-6H3
InChIKeyUCCJYTZXZLWZGO-UHFFFAOYSA-N
MW434.58 g/mol
LogP6.40
Rot. Bonds6

About 5-(4-ethoxyphenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole

5-(4-ethoxyphenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole (PubChem CID 73293096) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole
PubChem CID73293096
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name5-(4-ethoxyphenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole
SMILESCCOc1ccc(-c2cc(C3CC(C)(C)OC(C)(C)C3)nn2-c2ccccc2OC)cc1
InChIInChI=1S/C27H34N2O3/c1-7-31-21-14-12-19(13-15-21)24-16-22(20-17-26(2,3)32-27(4,5)18-20)28-29(24)23-10-8-9-11-25(23)30-6/h8-16,20H,7,17-18H2,1-6H3
InChIKeyUCCJYTZXZLWZGO-UHFFFAOYSA-N
XLogP6.40
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Cav 2.2 blocker 1
CID 73292924
4-[1-(2-Methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]benzonitrile
CID 73292925
1,6-Bis-(4-ethoxy-phenyl)-4,5,7-trimethyl-6H-pyrrolo[3,4-d]pyridazine
CID 10046621
6-(4-Ethoxy-phenyl)-1-(4-methoxy-phenyl)-4,5,7-trimethyl-6H-pyrrolo[3,4-d]pyridazine
CID 10452807
1,5-Bis(4-methoxyphenyl)-3-(trifluoromethyl)-1H-pyrazole
CID 10569712
6-(3-Ethyl-1-(4-fluorophenyl)-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 56925792
5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-pyrazole
CID 73291871
5-(4-Chlorophenyl)-3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-(2-methoxyphenyl)-1H-pyrazole
CID 73291874
5-(4-chlorophenyl)-3-[(2R,6S)-2,6-dimethyloxan-4-yl]-1-(2-methoxyphenyl)pyrazole
CID 73291875
5-[1-(2-Methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazol-5-yl]-2-methylpyridine
CID 73293612
5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyl-3H-pyran-4-yl)pyrazole
CID 73293983
5-(4-chlorophenyl)-1-(2-methoxyphenyl)-3-[(2S,4R)-2-propan-2-yloxan-4-yl]pyrazole
CID 73294550

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole?
The IUPAC name of 5-(4-ethoxyphenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole (CID 73293096) is 5-(4-ethoxyphenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole.
What is the SMILES notation for 5-(4-ethoxyphenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole?
The canonical SMILES for 5-(4-ethoxyphenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole is CCOc1ccc(-c2cc(C3CC(C)(C)OC(C)(C)C3)nn2-c2ccccc2OC)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole?
The InChIKey is UCCJYTZXZLWZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-7-31-21-14-12-19(13-15-21)24-16-22(20-17-26(2,3)32-27(4,5)18-20)28-29(24)23-10-8-9-11-25(23)30-6/h8-16,20H,7,17-18H2,1-6H3.
What are the key properties of 5-(4-ethoxyphenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole?
5-(4-ethoxyphenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole has a molecular weight of 434.58 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-1-(2-methoxyphenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)pyrazole is sourced from PubChem (CID 73293096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).