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

C25H27N3O2 — CID 70761409

IUPAC4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-2-ethylmorpholine
SMILESCCC1CN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CCO1
InChIInChI=1S/C25H27N3O2/c1-2-22-18-27(12-13-29-22)16-21-17-28(15-19-8-4-3-5-9-19)26-25(21)24-14-20-10-6-7-11-23(20)30-24/h3-11,14,17,22H,2,12-13,15-16,18H2,1H3
InChIKeySHKRZCISPGZBOH-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.96
Rot. Bonds6

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

4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-2-ethylmorpholine (PubChem CID 70761409) 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-ethylmorpholine.

Molecular Properties

Compound Name4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-2-ethylmorpholine
PubChem CID70761409
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-2-ethylmorpholine
SMILESCCC1CN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CCO1
InChIInChI=1S/C25H27N3O2/c1-2-22-18-27(12-13-29-22)16-21-17-28(15-19-8-4-3-5-9-19)26-25(21)24-14-20-10-6-7-11-23(20)30-24/h3-11,14,17,22H,2,12-13,15-16,18H2,1H3
InChIKeySHKRZCISPGZBOH-UHFFFAOYSA-N
XLogP4.96
TPSA43.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
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-ethylmorpholine?
The IUPAC name of 4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-2-ethylmorpholine (CID 70761409) is 4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-2-ethylmorpholine.
What is the SMILES notation for 4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-2-ethylmorpholine?
The canonical SMILES for 4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-2-ethylmorpholine is CCC1CN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)CCO1.
What is the InChIKey of 4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-2-ethylmorpholine?
The InChIKey is SHKRZCISPGZBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-2-22-18-27(12-13-29-22)16-21-17-28(15-19-8-4-3-5-9-19)26-25(21)24-14-20-10-6-7-11-23(20)30-24/h3-11,14,17,22H,2,12-13,15-16,18H2,1H3.
What are the key properties of 4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-2-ethylmorpholine?
4-[[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl]-2-ethylmorpholine has a molecular weight of 401.51 g/mol, XLogP of 4.96, 6 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-ethylmorpholine is sourced from PubChem (CID 70761409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).