(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide

C29H27FN4O4 — CID 16546599

IUPAC(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1OC
InChIInChI=1S/C29H27FN4O4/c1-33(19-27(35)31-23-9-7-8-22(30)17-23)28(36)15-13-21-18-34(24-10-5-4-6-11-24)32-29(21)20-12-14-25(37-2)26(16-20)38-3/h4-18H,19H2,1-3H3,(H,31,35)/b15-13+
InChIKeyBMZBLGWMDADUTD-FYWRMAATSA-N
MW514.56 g/mol
LogP4.81
Rot. Bonds9

About (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide

(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide (PubChem CID 16546599) has the molecular formula C29H27FN4O4 and a molecular weight of 514.56 g/mol. Its IUPAC name is (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide
PubChem CID16546599
Molecular FormulaC29H27FN4O4
Molecular Weight514.56 g/mol
Exact Mass514.20
IUPAC Name(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1OC
InChIInChI=1S/C29H27FN4O4/c1-33(19-27(35)31-23-9-7-8-22(30)17-23)28(36)15-13-21-18-34(24-10-5-4-6-11-24)32-29(21)20-12-14-25(37-2)26(16-20)38-3/h4-18H,19H2,1-3H3,(H,31,35)/b15-13+
InChIKeyBMZBLGWMDADUTD-FYWRMAATSA-N
XLogP4.81
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide (CID 16546599) is (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide is COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)N(C)CC(=O)Nc2cccc(F)c2)cc1OC.
What is the InChIKey of (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The InChIKey is BMZBLGWMDADUTD-FYWRMAATSA-N. The full InChI is InChI=1S/C29H27FN4O4/c1-33(19-27(35)31-23-9-7-8-22(30)17-23)28(36)15-13-21-18-34(24-10-5-4-6-11-24)32-29(21)20-12-14-25(37-2)26(16-20)38-3/h4-18H,19H2,1-3H3,(H,31,35)/b15-13+.
What are the key properties of (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide?
(E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide has a molecular weight of 514.56 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]-N-[2-(3-fluoroanilino)-2-oxoethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 16546599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).