(E)-3-(3,4-dimethoxyphenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide

C28H27N3O3 — CID 39763774

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)cc1OC
InChIInChI=1S/C28H27N3O3/c1-30(27(32)17-15-21-14-16-25(33-2)26(18-21)34-3)19-23-20-31(24-12-8-5-9-13-24)29-28(23)22-10-6-4-7-11-22/h4-18,20H,19H2,1-3H3/b17-15+
InChIKeyVUSMBYGIFJENOR-BMRADRMJSA-N
MW453.54 g/mol
LogP5.23
Rot. Bonds8

About (E)-3-(3,4-dimethoxyphenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide (PubChem CID 39763774) has the molecular formula C28H27N3O3 and a molecular weight of 453.54 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide
PubChem CID39763774
Molecular FormulaC28H27N3O3
Molecular Weight453.54 g/mol
Exact Mass453.21
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)cc1OC
InChIInChI=1S/C28H27N3O3/c1-30(27(32)17-15-21-14-16-25(33-2)26(18-21)34-3)19-23-20-31(24-12-8-5-9-13-24)29-28(23)22-10-6-4-7-11-22/h4-18,20H,19H2,1-3H3/b17-15+
InChIKeyVUSMBYGIFJENOR-BMRADRMJSA-N
XLogP5.23
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-cyanophenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide
CID 17457526
(E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(furan-2-yl)-N-methylprop-2-enamide
CID 9140775
(E)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methyl-3-pyridin-4-ylprop-2-enamide
CID 39443747
(E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-3-(5-methylfuran-2-yl)prop-2-enamide
CID 17457554
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,3-dimethylbut-2-enamide
CID 39736625
[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methanol
CID 883556
(4-formyl-2-methoxyphenyl) (Z)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoate
CID 2175791
4-(3,4-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]-N-methyl-1-phenylpyrazole-3-carboxamide
CID 24595323
(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31842838
methyl 5-[(1,3-diphenylpyrazol-4-yl)methyl-methylcarbamoyl]thiophene-2-carboxylate
CID 35187589
N-benzyl-3-(4-ethoxy-3-methoxyphenyl)-N-methylprop-2-enamide
CID 719551
(E)-N-[(2,4-dichlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 9417727

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide (CID 39763774) is (E)-3-(3,4-dimethoxyphenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide is COc1ccc(/C=C/C(=O)N(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide?
The InChIKey is VUSMBYGIFJENOR-BMRADRMJSA-N. The full InChI is InChI=1S/C28H27N3O3/c1-30(27(32)17-15-21-14-16-25(33-2)26(18-21)34-3)19-23-20-31(24-12-8-5-9-13-24)29-28(23)22-10-6-4-7-11-22/h4-18,20H,19H2,1-3H3/b17-15+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide has a molecular weight of 453.54 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylprop-2-enamide is sourced from PubChem (CID 39763774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).