(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide

C23H23F2N3O3 — CID 16575272

IUPAC(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)Nc2c(C)nn(-c3ccccc3)c2C)ccc1OC(F)F
InChIInChI=1S/C23H23F2N3O3/c1-4-30-20-14-17(10-12-19(20)31-23(24)25)11-13-21(29)26-22-15(2)27-28(16(22)3)18-8-6-5-7-9-18/h5-14,23H,4H2,1-3H3,(H,26,29)/b13-11+
InChIKeyIDIMNMZHQCNCNU-ACCUITESSA-N
MW427.45 g/mol
LogP5.14
Rot. Bonds8

About (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide

(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 16575272) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID16575272
Molecular FormulaC23H23F2N3O3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC Name(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCCOc1cc(/C=C/C(=O)Nc2c(C)nn(-c3ccccc3)c2C)ccc1OC(F)F
InChIInChI=1S/C23H23F2N3O3/c1-4-30-20-14-17(10-12-19(20)31-23(24)25)11-13-21(29)26-22-15(2)27-28(16(22)3)18-8-6-5-7-9-18/h5-14,23H,4H2,1-3H3,(H,26,29)/b13-11+
InChIKeyIDIMNMZHQCNCNU-ACCUITESSA-N
XLogP5.14
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.45
LogP ≤ 55.14
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

(E)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 18227803
(E)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 16575221
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-pyridin-4-ylprop-2-enamide
CID 39953641
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 8744762
(E)-N-(benzimidazol-1-yl)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enamide
CID 34333370
(E)-N-[2-(difluoromethoxy)phenyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26894983
(E)-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 134014040
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2-phenoxyethyl)prop-2-enamide
CID 33249438
(E)-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-3-[3-methoxy-4-(2-methylpropoxy)phenyl]prop-2-enamide
CID 24659416
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
N-[2-(difluoromethoxy)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 102603110
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]prop-2-enamide
CID 24651740

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide (CID 16575272) is (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide is CCOc1cc(/C=C/C(=O)Nc2c(C)nn(-c3ccccc3)c2C)ccc1OC(F)F.
What is the InChIKey of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is IDIMNMZHQCNCNU-ACCUITESSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c1-4-30-20-14-17(10-12-19(20)31-23(24)25)11-13-21(29)26-22-15(2)27-28(16(22)3)18-8-6-5-7-9-18/h5-14,23H,4H2,1-3H3,(H,26,29)/b13-11+.
What are the key properties of (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 427.45 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 16575272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).