(E)-2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide

C27H28N4O3 — CID 6521659

IUPAC(E)-2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCC2CCCO2)c(C)c1
InChIInChI=1S/C27H28N4O3/c1-3-33-23-11-12-25(19(2)14-23)26-21(18-31(30-26)22-8-5-4-6-9-22)15-20(16-28)27(32)29-17-24-10-7-13-34-24/h4-6,8-9,11-12,14-15,18,24H,3,7,10,13,17H2,1-2H3,(H,29,32)/b20-15+
InChIKeyXEZZGUQBYHJFLU-HMMYKYKNSA-N
MW456.55 g/mol
LogP4.45
Rot. Bonds8

About (E)-2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide

(E)-2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 6521659) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID6521659
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name(E)-2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCC2CCCO2)c(C)c1
InChIInChI=1S/C27H28N4O3/c1-3-33-23-11-12-25(19(2)14-23)26-21(18-31(30-26)22-8-5-4-6-9-22)15-20(16-28)27(32)29-17-24-10-7-13-34-24/h4-6,8-9,11-12,14-15,18,24H,3,7,10,13,17H2,1-2H3,(H,29,32)/b20-15+
InChIKeyXEZZGUQBYHJFLU-HMMYKYKNSA-N
XLogP4.45
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6043631
(E)-2-cyano-3-[3-(4-methoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 27300632
2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide
CID 5106287
(E)-2-cyano-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 40872890
(Z)-3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27527072
(E)-2-cyano-3-[3-(furan-2-yl)-1-phenylpyrazol-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 9334358
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3479246
(Z)-2-cyano-3-[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 1280434
(E)-2-cyano-3-[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 27283911
(E)-2-cyano-N-cyclohexyl-3-[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 6073696
(Z)-2-cyano-3-[3-[3-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6192545
ethyl 1-[3-[4-[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]-1-phenylpyrazol-3-yl]phenyl]sulfonylpiperidine-4-carboxylate
CID 6193356

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 6521659) is (E)-2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide is CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C(\C#N)C(=O)NCC2CCCO2)c(C)c1.
What is the InChIKey of (E)-2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is XEZZGUQBYHJFLU-HMMYKYKNSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-3-33-23-11-12-25(19(2)14-23)26-21(18-31(30-26)22-8-5-4-6-9-22)15-20(16-28)27(32)29-17-24-10-7-13-34-24/h4-6,8-9,11-12,14-15,18,24H,3,7,10,13,17H2,1-2H3,(H,29,32)/b20-15+.
What are the key properties of (E)-2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
(E)-2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 456.55 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 6521659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).