2-phenoxyethyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C26H21BrN2O3 — CID 3882303

IUPAC2-phenoxyethyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)OCCOc1ccccc1
InChIInChI=1S/C26H21BrN2O3/c27-22-14-11-20(12-15-22)26-21(19-29(28-26)23-7-3-1-4-8-23)13-16-25(30)32-18-17-31-24-9-5-2-6-10-24/h1-16,19H,17-18H2
InChIKeyVABXWVDKBJCGCK-UHFFFAOYSA-N
MW489.37 g/mol
LogP5.94
Rot. Bonds8

About 2-phenoxyethyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

2-phenoxyethyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 3882303) has the molecular formula C26H21BrN2O3 and a molecular weight of 489.37 g/mol. Its IUPAC name is 2-phenoxyethyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name2-phenoxyethyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID3882303
Molecular FormulaC26H21BrN2O3
Molecular Weight489.37 g/mol
Exact Mass488.07
IUPAC Name2-phenoxyethyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESO=C(C=Cc1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)OCCOc1ccccc1
InChIInChI=1S/C26H21BrN2O3/c27-22-14-11-20(12-15-22)26-21(19-29(28-26)23-7-3-1-4-8-23)13-16-25(30)32-18-17-31-24-9-5-2-6-10-24/h1-16,19H,17-18H2
InChIKeyVABXWVDKBJCGCK-UHFFFAOYSA-N
XLogP5.94
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.37
LogP ≤ 55.94
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'}

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Related Compounds

2-oxopropyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4271083
methyl (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 1340560
2-(3-bromophenoxy)ethyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 4672579
phenyl (Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2423672
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 16530976
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 41475121
(Z)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 2282682
(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enamide
CID 2360790
N-methoxy-N-methyl-3-[3-[4-(3-methylbutoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enamide
CID 171141224
[2-(5-bromothiophen-2-yl)-2-oxoethyl] (E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2375366
3-[3-[4-(difluoromethoxy)phenyl]-1-phenylpyrazol-4-yl]prop-2-enoic acid
CID 4155279
[2-(3,4-dichlorophenyl)-2-oxoethyl] (E)-3-[1-phenyl-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enoate
CID 2430188

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of 2-phenoxyethyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 3882303) is 2-phenoxyethyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for 2-phenoxyethyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for 2-phenoxyethyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is O=C(C=Cc1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)OCCOc1ccccc1.
What is the InChIKey of 2-phenoxyethyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is VABXWVDKBJCGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O3/c27-22-14-11-20(12-15-22)26-21(19-29(28-26)23-7-3-1-4-8-23)13-16-25(30)32-18-17-31-24-9-5-2-6-10-24/h1-16,19H,17-18H2.
What are the key properties of 2-phenoxyethyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?
2-phenoxyethyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 489.37 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 3882303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).