(E)-4-[(4-fluorophenyl)methyl-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobut-2-enoic acid

C28H24FN3O4 — CID 2393249

IUPAC(E)-4-[(4-fluorophenyl)methyl-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccc(F)cc2)C(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C28H24FN3O4/c1-36-25-13-9-21(10-14-25)28-22(19-32(30-28)24-5-3-2-4-6-24)18-31(26(33)15-16-27(34)35)17-20-7-11-23(29)12-8-20/h2-16,19H,17-18H2,1H3,(H,34,35)/b16-15+
InChIKeyMGRQUXPPFSKQOH-FOCLMDBBSA-N
MW485.52 g/mol
LogP4.86
Rot. Bonds9

About (E)-4-[(4-fluorophenyl)methyl-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobut-2-enoic acid

(E)-4-[(4-fluorophenyl)methyl-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobut-2-enoic acid (PubChem CID 2393249) has the molecular formula C28H24FN3O4 and a molecular weight of 485.52 g/mol. Its IUPAC name is (E)-4-[(4-fluorophenyl)methyl-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4-fluorophenyl)methyl-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobut-2-enoic acid
PubChem CID2393249
Molecular FormulaC28H24FN3O4
Molecular Weight485.52 g/mol
Exact Mass485.18
IUPAC Name(E)-4-[(4-fluorophenyl)methyl-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccc(F)cc2)C(=O)/C=C/C(=O)O)cc1
InChIInChI=1S/C28H24FN3O4/c1-36-25-13-9-21(10-14-25)28-22(19-32(30-28)24-5-3-2-4-6-24)18-31(26(33)15-16-27(34)35)17-20-7-11-23(29)12-8-20/h2-16,19H,17-18H2,1H3,(H,34,35)/b16-15+
InChIKeyMGRQUXPPFSKQOH-FOCLMDBBSA-N
XLogP4.86
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.86
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

3-[1-(4-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid
CID 91871952
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 55593643
4-ethyl-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 67740433
N,N-diethyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340732
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-methoxy-N-methylbenzamide
CID 18292471
N-ethyl-2-[ethyl-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]amino]acetamide
CID 9433463
N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-methylbenzamide
CID 18209870
(Z)-1-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3-(4-methoxyanilino)prop-2-en-1-one
CID 127050794
4-fluoro-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 122398732
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-N-methylacetamide
CID 9140809
2-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]acetic acid
CID 20542726
N-[(4-ethoxyphenyl)methyl]-N-methyl-2-[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]acetamide
CID 24546593

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4-fluorophenyl)methyl-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(4-fluorophenyl)methyl-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobut-2-enoic acid (CID 2393249) is (E)-4-[(4-fluorophenyl)methyl-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(4-fluorophenyl)methyl-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(4-fluorophenyl)methyl-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobut-2-enoic acid is COc1ccc(-c2nn(-c3ccccc3)cc2CN(Cc2ccc(F)cc2)C(=O)/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-[(4-fluorophenyl)methyl-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is MGRQUXPPFSKQOH-FOCLMDBBSA-N. The full InChI is InChI=1S/C28H24FN3O4/c1-36-25-13-9-21(10-14-25)28-22(19-32(30-28)24-5-3-2-4-6-24)18-31(26(33)15-16-27(34)35)17-20-7-11-23(29)12-8-20/h2-16,19H,17-18H2,1H3,(H,34,35)/b16-15+.
What are the key properties of (E)-4-[(4-fluorophenyl)methyl-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobut-2-enoic acid?
(E)-4-[(4-fluorophenyl)methyl-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 485.52 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4-fluorophenyl)methyl-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 2393249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).