4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-2,2-dimethylmorpholine

C25H27N3O2 — CID 70717764

IUPAC4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-2,2-dimethylmorpholine
SMILESCC1(C)CN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CCO1
InChIInChI=1S/C25H27N3O2/c1-25(2)18-27(12-13-29-25)16-21-17-28(15-19-8-4-3-5-9-19)26-24(21)23-14-20-10-6-7-11-22(20)30-23/h3-11,14,17H,12-13,15-16,18H2,1-2H3
InChIKeyQMKAXVZNOBTEJG-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.96
Rot. Bonds5

About 4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-2,2-dimethylmorpholine

4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-2,2-dimethylmorpholine (PubChem CID 70717764) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-2,2-dimethylmorpholine.

Molecular Properties

Compound Name4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-2,2-dimethylmorpholine
PubChem CID70717764
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-2,2-dimethylmorpholine
SMILESCC1(C)CN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CCO1
InChIInChI=1S/C25H27N3O2/c1-25(2)18-27(12-13-29-25)16-21-17-28(15-19-8-4-3-5-9-19)26-24(21)23-14-20-10-6-7-11-22(20)30-23/h3-11,14,17H,12-13,15-16,18H2,1-2H3
InChIKeyQMKAXVZNOBTEJG-UHFFFAOYSA-N
XLogP4.96
TPSA43.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-2,2-dimethylmorpholine?
The IUPAC name of 4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-2,2-dimethylmorpholine (CID 70717764) is 4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-2,2-dimethylmorpholine.
What is the SMILES notation for 4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-2,2-dimethylmorpholine?
The canonical SMILES for 4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-2,2-dimethylmorpholine is CC1(C)CN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CCO1.
What is the InChIKey of 4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-2,2-dimethylmorpholine?
The InChIKey is QMKAXVZNOBTEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-25(2)18-27(12-13-29-25)16-21-17-28(15-19-8-4-3-5-9-19)26-24(21)23-14-20-10-6-7-11-22(20)30-23/h3-11,14,17H,12-13,15-16,18H2,1-2H3.
What are the key properties of 4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-2,2-dimethylmorpholine?
4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-2,2-dimethylmorpholine has a molecular weight of 401.51 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-2,2-dimethylmorpholine is sourced from PubChem (CID 70717764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).