[2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate

C26H26FN3O4 — CID 55356177

IUPAC[2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C26H26FN3O4/c1-4-5-25(32)28-21-10-6-19(7-11-21)24(31)16-34-26(33)15-14-23-17(2)29-30(18(23)3)22-12-8-20(27)9-13-22/h6-15H,4-5,16H2,1-3H3,(H,28,32)/b15-14+
InChIKeyXJTVAAJNUBYMKZ-CCEZHUSRSA-N
MW463.51 g/mol
LogP4.81
Rot. Bonds9

About [2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate

[2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate (PubChem CID 55356177) has the molecular formula C26H26FN3O4 and a molecular weight of 463.51 g/mol. Its IUPAC name is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
PubChem CID55356177
Molecular FormulaC26H26FN3O4
Molecular Weight463.51 g/mol
Exact Mass463.19
IUPAC Name[2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCCCC(=O)Nc1ccc(C(=O)COC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C26H26FN3O4/c1-4-5-25(32)28-21-10-6-19(7-11-21)24(31)16-34-26(33)15-14-23-17(2)29-30(18(23)3)22-12-8-20(27)9-13-22/h6-15H,4-5,16H2,1-3H3,(H,28,32)/b15-14+
InChIKeyXJTVAAJNUBYMKZ-CCEZHUSRSA-N
XLogP4.81
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
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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Related Compounds

[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55309626
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8575048
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913259
N-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528887
[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913311
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 47102587
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913301
[2-(methylamino)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 3670782
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 18280455
[2-(butylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 40629704
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55400438
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913108

Frequently Asked Questions

What is the IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate (CID 55356177) is [2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate is CCCC(=O)Nc1ccc(C(=O)COC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2C)cc1.
What is the InChIKey of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The InChIKey is XJTVAAJNUBYMKZ-CCEZHUSRSA-N. The full InChI is InChI=1S/C26H26FN3O4/c1-4-5-25(32)28-21-10-6-19(7-11-21)24(31)16-34-26(33)15-14-23-17(2)29-30(18(23)3)22-12-8-20(27)9-13-22/h6-15H,4-5,16H2,1-3H3,(H,28,32)/b15-14+.
What are the key properties of [2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate has a molecular weight of 463.51 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 [2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 55356177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).