(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide

C28H25FN4O3 — CID 16546564

IUPAC(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H25FN4O3/c1-32(19-26(34)30-23-13-15-25(36-2)16-14-23)27(35)17-10-21-18-33(24-6-4-3-5-7-24)31-28(21)20-8-11-22(29)12-9-20/h3-18H,19H2,1-2H3,(H,30,34)/b17-10+
InChIKeyIOEDJKKWDCKPGK-LICLKQGHSA-N
MW484.53 g/mol
LogP4.80
Rot. Bonds8

About (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide

(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide (PubChem CID 16546564) has the molecular formula C28H25FN4O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
PubChem CID16546564
Molecular FormulaC28H25FN4O3
Molecular Weight484.53 g/mol
Exact Mass484.19
IUPAC Name(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1
InChIInChI=1S/C28H25FN4O3/c1-32(19-26(34)30-23-13-15-25(36-2)16-14-23)27(35)17-10-21-18-33(24-6-4-3-5-7-24)31-28(21)20-8-11-22(29)12-9-20/h3-18H,19H2,1-2H3,(H,30,34)/b17-10+
InChIKeyIOEDJKKWDCKPGK-LICLKQGHSA-N
XLogP4.80
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.80
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The IUPAC name of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide (CID 16546564) is (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide is COc1ccc(NC(=O)CN(C)C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1.
What is the InChIKey of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide?
The InChIKey is IOEDJKKWDCKPGK-LICLKQGHSA-N. The full InChI is InChI=1S/C28H25FN4O3/c1-32(19-26(34)30-23-13-15-25(36-2)16-14-23)27(35)17-10-21-18-33(24-6-4-3-5-7-24)31-28(21)20-8-11-22(29)12-9-20/h3-18H,19H2,1-2H3,(H,30,34)/b17-10+.
What are the key properties of (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide?
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide has a molecular weight of 484.53 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methylprop-2-enamide is sourced from PubChem (CID 16546564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).