(4-oxo-4-phenylbutyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

C24H24N2O3 — CID 29316187

IUPAC(4-oxo-4-phenylbutyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCCCC(=O)c1ccccc1
InChIInChI=1S/C24H24N2O3/c1-18-22(19(2)26(25-18)21-12-7-4-8-13-21)15-16-24(28)29-17-9-14-23(27)20-10-5-3-6-11-20/h3-8,10-13,15-16H,9,14,17H2,1-2H3/b16-15+
InChIKeyDFFWRNDLEIVBOH-FOCLMDBBSA-N
MW388.47 g/mol
LogP4.71
Rot. Bonds8

About (4-oxo-4-phenylbutyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

(4-oxo-4-phenylbutyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 29316187) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is (4-oxo-4-phenylbutyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name(4-oxo-4-phenylbutyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
PubChem CID29316187
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name(4-oxo-4-phenylbutyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCCCC(=O)c1ccccc1
InChIInChI=1S/C24H24N2O3/c1-18-22(19(2)26(25-18)21-12-7-4-8-13-21)15-16-24(28)29-17-9-14-23(27)20-10-5-3-6-11-20/h3-8,10-13,15-16H,9,14,17H2,1-2H3/b16-15+
InChIKeyDFFWRNDLEIVBOH-FOCLMDBBSA-N
XLogP4.71
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-oxo-4-phenylbutyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913259
2-(4-methylphenoxy)ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 71953038
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8575048
[2-(methylamino)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 3670782
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913108
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589
(2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2667600
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 4843429
[2-(butylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 40629704
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 16589205
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913301
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2403871

Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-phenylbutyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of (4-oxo-4-phenylbutyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (CID 29316187) is (4-oxo-4-phenylbutyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for (4-oxo-4-phenylbutyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for (4-oxo-4-phenylbutyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)OCCCC(=O)c1ccccc1.
What is the InChIKey of (4-oxo-4-phenylbutyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is DFFWRNDLEIVBOH-FOCLMDBBSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-18-22(19(2)26(25-18)21-12-7-4-8-13-21)15-16-24(28)29-17-9-14-23(27)20-10-5-3-6-11-20/h3-8,10-13,15-16H,9,14,17H2,1-2H3/b16-15+.
What are the key properties of (4-oxo-4-phenylbutyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
(4-oxo-4-phenylbutyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 388.47 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-phenylbutyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 29316187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).