(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-1-(2,6-dimethylmorpholin-4-yl)prop-2-en-1-one

C25H27N3O2 — CID 43018223

IUPAC(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-1-(2,6-dimethylmorpholin-4-yl)prop-2-en-1-one
SMILESCC1CN(C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)CC(C)O1
InChIInChI=1S/C25H27N3O2/c1-19-15-27(16-20(2)30-19)24(29)14-13-23-18-28(17-21-9-5-3-6-10-21)26-25(23)22-11-7-4-8-12-22/h3-14,18-20H,15-17H2,1-2H3/b14-13+
InChIKeyGKZOTMHWQFBRFO-BUHFOSPRSA-N
MW401.51 g/mol
LogP4.25
Rot. Bonds5

About (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-1-(2,6-dimethylmorpholin-4-yl)prop-2-en-1-one

(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-1-(2,6-dimethylmorpholin-4-yl)prop-2-en-1-one (PubChem CID 43018223) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-1-(2,6-dimethylmorpholin-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-1-(2,6-dimethylmorpholin-4-yl)prop-2-en-1-one
PubChem CID43018223
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-1-(2,6-dimethylmorpholin-4-yl)prop-2-en-1-one
SMILESCC1CN(C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)CC(C)O1
InChIInChI=1S/C25H27N3O2/c1-19-15-27(16-20(2)30-19)24(29)14-13-23-18-28(17-21-9-5-3-6-10-21)26-25(23)22-11-7-4-8-12-22/h3-14,18-20H,15-17H2,1-2H3/b14-13+
InChIKeyGKZOTMHWQFBRFO-BUHFOSPRSA-N
XLogP4.25
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-1-(2,6-dimethylmorpholin-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-1-(2,6-dimethylmorpholin-4-yl)prop-2-en-1-one (CID 43018223) is (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-1-(2,6-dimethylmorpholin-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-1-(2,6-dimethylmorpholin-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-1-(2,6-dimethylmorpholin-4-yl)prop-2-en-1-one is CC1CN(C(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)CC(C)O1.
What is the InChIKey of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-1-(2,6-dimethylmorpholin-4-yl)prop-2-en-1-one?
The InChIKey is GKZOTMHWQFBRFO-BUHFOSPRSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-19-15-27(16-20(2)30-19)24(29)14-13-23-18-28(17-21-9-5-3-6-10-21)26-25(23)22-11-7-4-8-12-22/h3-14,18-20H,15-17H2,1-2H3/b14-13+.
What are the key properties of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-1-(2,6-dimethylmorpholin-4-yl)prop-2-en-1-one?
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-1-(2,6-dimethylmorpholin-4-yl)prop-2-en-1-one has a molecular weight of 401.51 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-1-(2,6-dimethylmorpholin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 43018223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).