2-cyano-N-(2-methoxyethyl)-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

C26H26N4O3 — CID 5065711

IUPAC2-cyano-N-(2-methoxyethyl)-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESC=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)C(=O)NCCOC)c(C)c1
InChIInChI=1S/C26H26N4O3/c1-4-13-33-23-10-11-24(19(2)15-23)25-21(16-20(17-27)26(31)28-12-14-32-3)18-30(29-25)22-8-6-5-7-9-22/h4-11,15-16,18H,1,12-14H2,2-3H3,(H,28,31)
InChIKeyMNHWRYPEDVPZRQ-UHFFFAOYSA-N
MW442.52 g/mol
LogP4.08
Rot. Bonds10

About 2-cyano-N-(2-methoxyethyl)-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide

2-cyano-N-(2-methoxyethyl)-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 5065711) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-cyano-N-(2-methoxyethyl)-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(2-methoxyethyl)-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID5065711
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name2-cyano-N-(2-methoxyethyl)-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
SMILESC=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)C(=O)NCCOC)c(C)c1
InChIInChI=1S/C26H26N4O3/c1-4-13-33-23-10-11-24(19(2)15-23)25-21(16-20(17-27)26(31)28-12-14-32-3)18-30(29-25)22-8-6-5-7-9-22/h4-11,15-16,18H,1,12-14H2,2-3H3,(H,28,31)
InChIKeyMNHWRYPEDVPZRQ-UHFFFAOYSA-N
XLogP4.08
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-cyano-N-(2-methoxyethyl)-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide with MolForge

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

Launch Full Analysis

Related Compounds

2-cyano-N-methyl-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 4689843
(E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 6182348
2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide
CID 5106287
(E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 6522055
(E)-2-cyano-N-cyclohexyl-3-[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 6073696
2-cyano-N-(3-methoxypropyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 4082942
(E)-2-cyano-3-[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 27300632
(Z)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6043631
(Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 18806288
(E)-2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6521659
(Z)-3-[3-[4-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 22529236
2-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide
CID 4113547

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2-methoxyethyl)-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of 2-cyano-N-(2-methoxyethyl)-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 5065711) is 2-cyano-N-(2-methoxyethyl)-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(2-methoxyethyl)-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-(2-methoxyethyl)-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is C=CCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C#N)C(=O)NCCOC)c(C)c1.
What is the InChIKey of 2-cyano-N-(2-methoxyethyl)-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is MNHWRYPEDVPZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-4-13-33-23-10-11-24(19(2)15-23)25-21(16-20(17-27)26(31)28-12-14-32-3)18-30(29-25)22-8-6-5-7-9-22/h4-11,15-16,18H,1,12-14H2,2-3H3,(H,28,31).
What are the key properties of 2-cyano-N-(2-methoxyethyl)-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
2-cyano-N-(2-methoxyethyl)-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 442.52 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2-methoxyethyl)-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 5065711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).