(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]prop-2-enamide

C22H25N3O4 — CID 122265611

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC(c2ccco2)n2nc(C)cc2C)cc1OC
InChIInChI=1S/C22H25N3O4/c1-15-12-16(2)25(24-15)18(19-6-5-11-29-19)14-23-22(26)10-8-17-7-9-20(27-3)21(13-17)28-4/h5-13,18H,14H2,1-4H3,(H,23,26)/b10-8+
InChIKeyDNQZJBIITSUXCY-CSKARUKUSA-N
MW395.46 g/mol
LogP3.53
Rot. Bonds8

About (E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]prop-2-enamide (PubChem CID 122265611) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]prop-2-enamide
PubChem CID122265611
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCC(c2ccco2)n2nc(C)cc2C)cc1OC
InChIInChI=1S/C22H25N3O4/c1-15-12-16(2)25(24-15)18(19-6-5-11-29-19)14-23-22(26)10-8-17-7-9-20(27-3)21(13-17)28-4/h5-13,18H,14H2,1-4H3,(H,23,26)/b10-8+
InChIKeyDNQZJBIITSUXCY-CSKARUKUSA-N
XLogP3.53
TPSA78.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-3-thiophen-2-ylprop-2-enamide
CID 122244395
(E)-3-(3,4-dimethoxyphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)-2-methylpropyl]prop-2-enamide
CID 55744577
N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-2-methoxyacetamide
CID 122265475
(E)-3-(3,4-dimethoxyphenyl)-N-[(1S)-1-(furan-2-yl)ethyl]prop-2-enamide
CID 9481703
N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 122265497
N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 122265668
(Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 2329661
N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-2-ethoxybenzamide
CID 122265531
N'-(3,4-dimethylphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]oxamide
CID 122265841
N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-2-(4-fluorophenyl)acetamide
CID 122244394
N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 122244396
N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]-3,4-difluorobenzamide
CID 122244397

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]prop-2-enamide (CID 122265611) is (E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]prop-2-enamide is COc1ccc(/C=C/C(=O)NCC(c2ccco2)n2nc(C)cc2C)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]prop-2-enamide?
The InChIKey is DNQZJBIITSUXCY-CSKARUKUSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-15-12-16(2)25(24-15)18(19-6-5-11-29-19)14-23-22(26)10-8-17-7-9-20(27-3)21(13-17)28-4/h5-13,18H,14H2,1-4H3,(H,23,26)/b10-8+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]prop-2-enamide has a molecular weight of 395.46 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)-2-(furan-2-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 122265611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).