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

C24H22N4O2 — CID 4689843

IUPAC2-cyano-N-methyl-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)NC)c(C)c1
InChIInChI=1S/C24H22N4O2/c1-4-12-30-21-10-11-22(17(2)13-21)23-19(14-18(15-25)24(29)26-3)16-28(27-23)20-8-6-5-7-9-20/h4-11,13-14,16H,1,12H2,2-3H3,(H,26,29)
InChIKeyNXSBXIZADOEARC-UHFFFAOYSA-N
MW398.47 g/mol
LogP4.07
Rot. Bonds7

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

2-cyano-N-methyl-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (PubChem CID 4689843) has the molecular formula C24H22N4O2 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-cyano-N-methyl-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-methyl-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
PubChem CID4689843
Molecular FormulaC24H22N4O2
Molecular Weight398.47 g/mol
Exact Mass398.17
IUPAC Name2-cyano-N-methyl-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)NC)c(C)c1
InChIInChI=1S/C24H22N4O2/c1-4-12-30-21-10-11-22(17(2)13-21)23-19(14-18(15-25)24(29)26-3)16-28(27-23)20-8-6-5-7-9-20/h4-11,13-14,16H,1,12H2,2-3H3,(H,26,29)
InChIKeyNXSBXIZADOEARC-UHFFFAOYSA-N
XLogP4.07
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-(2-methoxyethyl)-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 5065711
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-(3-methoxypropyl)prop-2-enamide
CID 6182348
(E)-2-cyano-N-cyclohexyl-3-[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 6073696
(E)-2-cyano-3-[3-(4-ethoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6521659
(E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 6522055
2-[[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-N,N'-bis[3-(trifluoromethyl)phenyl]propanediamide
CID 4113547
(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)-3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-methylprop-2-enamide
CID 18806399
2-cyano-3-[3-[3-[(4-methylphenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]-N-prop-2-enylprop-2-enamide
CID 4700033
(E)-2-cyano-3-[3-[3-(dimethylsulfamoyl)phenyl]-1-phenylpyrazol-4-yl]-N-methylprop-2-enamide
CID 2000944

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-methyl-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of 2-cyano-N-methyl-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide (CID 4689843) is 2-cyano-N-methyl-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-methyl-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-methyl-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)NC)c(C)c1.
What is the InChIKey of 2-cyano-N-methyl-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
The InChIKey is NXSBXIZADOEARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2/c1-4-12-30-21-10-11-22(17(2)13-21)23-19(14-18(15-25)24(29)26-3)16-28(27-23)20-8-6-5-7-9-20/h4-11,13-14,16H,1,12H2,2-3H3,(H,26,29).
What are the key properties of 2-cyano-N-methyl-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide?
2-cyano-N-methyl-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide has a molecular weight of 398.47 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-methyl-3-[3-(2-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 4689843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).