[2-(2-methylanilino)-2-oxoethyl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate

C26H22N4O3 — CID 2476823

IUPAC[2-(2-methylanilino)-2-oxoethyl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
SMILESCc1ccccc1NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C26H22N4O3/c1-19-8-5-6-12-23(19)28-24(31)18-33-25(32)14-13-21-17-30(22-10-3-2-4-11-22)29-26(21)20-9-7-15-27-16-20/h2-17H,18H2,1H3,(H,28,31)/b14-13+
InChIKeyMDEDZKDZFQPNNR-BUHFOSPRSA-N
MW438.49 g/mol
LogP4.44
Rot. Bonds7

About [2-(2-methylanilino)-2-oxoethyl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate

[2-(2-methylanilino)-2-oxoethyl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate (PubChem CID 2476823) has the molecular formula C26H22N4O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is [2-(2-methylanilino)-2-oxoethyl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methylanilino)-2-oxoethyl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
PubChem CID2476823
Molecular FormulaC26H22N4O3
Molecular Weight438.49 g/mol
Exact Mass438.17
IUPAC Name[2-(2-methylanilino)-2-oxoethyl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
SMILESCc1ccccc1NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C26H22N4O3/c1-19-8-5-6-12-23(19)28-24(31)18-33-25(32)14-13-21-17-30(22-10-3-2-4-11-22)29-26(21)20-9-7-15-27-16-20/h2-17H,18H2,1H3,(H,28,31)/b14-13+
InChIKeyMDEDZKDZFQPNNR-BUHFOSPRSA-N
XLogP4.44
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(2-methylanilino)-2-oxoethyl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylanilino)-2-oxoethyl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(2-methylanilino)-2-oxoethyl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate (CID 2476823) is [2-(2-methylanilino)-2-oxoethyl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(2-methylanilino)-2-oxoethyl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(2-methylanilino)-2-oxoethyl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate is Cc1ccccc1NC(=O)COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1cccnc1.
What is the InChIKey of [2-(2-methylanilino)-2-oxoethyl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate?
The InChIKey is MDEDZKDZFQPNNR-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H22N4O3/c1-19-8-5-6-12-23(19)28-24(31)18-33-25(32)14-13-21-17-30(22-10-3-2-4-11-22)29-26(21)20-9-7-15-27-16-20/h2-17H,18H2,1H3,(H,28,31)/b14-13+.
What are the key properties of [2-(2-methylanilino)-2-oxoethyl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate?
[2-(2-methylanilino)-2-oxoethyl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate has a molecular weight of 438.49 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylanilino)-2-oxoethyl] (E)-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 2476823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).