3-(2,6-dimethyloxan-4-yl)-1-(2-methoxyphenyl)-5-phenylpyrazole

C23H26N2O2 — CID 90039997

IUPAC3-(2,6-dimethyloxan-4-yl)-1-(2-methoxyphenyl)-5-phenylpyrazole
SMILESCOc1ccccc1-n1nc(C2CC(C)OC(C)C2)cc1-c1ccccc1
InChIInChI=1S/C23H26N2O2/c1-16-13-19(14-17(2)27-16)20-15-22(18-9-5-4-6-10-18)25(24-20)21-11-7-8-12-23(21)26-3/h4-12,15-17,19H,13-14H2,1-3H3
InChIKeyXVXKVERHCUKHFC-UHFFFAOYSA-N
MW362.47 g/mol
LogP5.22
Rot. Bonds4

About 3-(2,6-dimethyloxan-4-yl)-1-(2-methoxyphenyl)-5-phenylpyrazole

3-(2,6-dimethyloxan-4-yl)-1-(2-methoxyphenyl)-5-phenylpyrazole (PubChem CID 90039997) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-(2,6-dimethyloxan-4-yl)-1-(2-methoxyphenyl)-5-phenylpyrazole.

Molecular Properties

Compound Name3-(2,6-dimethyloxan-4-yl)-1-(2-methoxyphenyl)-5-phenylpyrazole
PubChem CID90039997
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name3-(2,6-dimethyloxan-4-yl)-1-(2-methoxyphenyl)-5-phenylpyrazole
SMILESCOc1ccccc1-n1nc(C2CC(C)OC(C)C2)cc1-c1ccccc1
InChIInChI=1S/C23H26N2O2/c1-16-13-19(14-17(2)27-16)20-15-22(18-9-5-4-6-10-18)25(24-20)21-11-7-8-12-23(21)26-3/h4-12,15-17,19H,13-14H2,1-3H3
InChIKeyXVXKVERHCUKHFC-UHFFFAOYSA-N
XLogP5.22
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethyloxan-4-yl)-1-(2-methoxyphenyl)-5-phenylpyrazole?
The IUPAC name of 3-(2,6-dimethyloxan-4-yl)-1-(2-methoxyphenyl)-5-phenylpyrazole (CID 90039997) is 3-(2,6-dimethyloxan-4-yl)-1-(2-methoxyphenyl)-5-phenylpyrazole.
What is the SMILES notation for 3-(2,6-dimethyloxan-4-yl)-1-(2-methoxyphenyl)-5-phenylpyrazole?
The canonical SMILES for 3-(2,6-dimethyloxan-4-yl)-1-(2-methoxyphenyl)-5-phenylpyrazole is COc1ccccc1-n1nc(C2CC(C)OC(C)C2)cc1-c1ccccc1.
What is the InChIKey of 3-(2,6-dimethyloxan-4-yl)-1-(2-methoxyphenyl)-5-phenylpyrazole?
The InChIKey is XVXKVERHCUKHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-16-13-19(14-17(2)27-16)20-15-22(18-9-5-4-6-10-18)25(24-20)21-11-7-8-12-23(21)26-3/h4-12,15-17,19H,13-14H2,1-3H3.
What are the key properties of 3-(2,6-dimethyloxan-4-yl)-1-(2-methoxyphenyl)-5-phenylpyrazole?
3-(2,6-dimethyloxan-4-yl)-1-(2-methoxyphenyl)-5-phenylpyrazole has a molecular weight of 362.47 g/mol, XLogP of 5.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethyloxan-4-yl)-1-(2-methoxyphenyl)-5-phenylpyrazole is sourced from PubChem (CID 90039997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).