(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide

C22H23N3O3 — CID 42033430

IUPAC(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NCc2cnn(-c3ccccc3)c2)cc1OC
InChIInChI=1S/C22H23N3O3/c1-3-28-20-11-9-17(13-21(20)27-2)10-12-22(26)23-14-18-15-24-25(16-18)19-7-5-4-6-8-19/h4-13,15-16H,3,14H2,1-2H3,(H,23,26)/b12-10+
InChIKeyDSMMDCGIHTYPEA-ZRDIBKRKSA-N
MW377.44 g/mol
LogP3.61
Rot. Bonds8

About (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide

(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide (PubChem CID 42033430) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
PubChem CID42033430
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NCc2cnn(-c3ccccc3)c2)cc1OC
InChIInChI=1S/C22H23N3O3/c1-3-28-20-11-9-17(13-21(20)27-2)10-12-22(26)23-14-18-15-24-25(16-18)19-7-5-4-6-8-19/h4-13,15-16H,3,14H2,1-2H3,(H,23,26)/b12-10+
InChIKeyDSMMDCGIHTYPEA-ZRDIBKRKSA-N
XLogP3.61
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-phenylpyrazol-4-yl)methyl (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 24577217
N-[(6-chloro-3-pyridinyl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 76866169
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9241050
(E)-N-benzyl-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 8713217
(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 134014040
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]prop-2-enamide
CID 55744249
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 26447128
(E)-N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 86968467
(E)-N-benzyl-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 8713243
3-(4-ethoxy-3-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 102603120
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 55530493

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide (CID 42033430) is (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide is CCOc1ccc(/C=C/C(=O)NCc2cnn(-c3ccccc3)c2)cc1OC.
What is the InChIKey of (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide?
The InChIKey is DSMMDCGIHTYPEA-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-3-28-20-11-9-17(13-21(20)27-2)10-12-22(26)23-14-18-15-24-25(16-18)19-7-5-4-6-8-19/h4-13,15-16H,3,14H2,1-2H3,(H,23,26)/b12-10+.
What are the key properties of (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide?
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide has a molecular weight of 377.44 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 42033430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).