[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

C16H15BrFN3O3 — CID 55469141

IUPAC[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESCc1cc(NC(=O)COC(=O)/C=C/c2cc(Br)ccc2F)n(C)n1
InChIInChI=1S/C16H15BrFN3O3/c1-10-7-14(21(2)20-10)19-15(22)9-24-16(23)6-3-11-8-12(17)4-5-13(11)18/h3-8H,9H2,1-2H3,(H,19,22)/b6-3+
InChIKeyVRHCSTSEJGVVDT-ZZXKWVIFSA-N
MW396.22 g/mol
LogP2.83
Rot. Bonds5

About [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate

[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (PubChem CID 55469141) has the molecular formula C16H15BrFN3O3 and a molecular weight of 396.22 g/mol. Its IUPAC name is [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
PubChem CID55469141
Molecular FormulaC16H15BrFN3O3
Molecular Weight396.22 g/mol
Exact Mass395.03
IUPAC Name[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
SMILESCc1cc(NC(=O)COC(=O)/C=C/c2cc(Br)ccc2F)n(C)n1
InChIInChI=1S/C16H15BrFN3O3/c1-10-7-14(21(2)20-10)19-15(22)9-24-16(23)6-3-11-8-12(17)4-5-13(11)18/h3-8H,9H2,1-2H3,(H,19,22)/b6-3+
InChIKeyVRHCSTSEJGVVDT-ZZXKWVIFSA-N
XLogP2.83
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.22
LogP ≤ 52.83
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

[2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7650697
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 55468965
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 42976177
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 2498070
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 8600801
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7972112
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881494
[2-[[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 9487657
[2-[bis(prop-2-enyl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 55312653
[2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 7486605
[2-(4-bromoanilino)-2-oxoethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792840
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485659

Frequently Asked Questions

What is the IUPAC name of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The IUPAC name of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate (CID 55469141) is [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is Cc1cc(NC(=O)COC(=O)/C=C/c2cc(Br)ccc2F)n(C)n1.
What is the InChIKey of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
The InChIKey is VRHCSTSEJGVVDT-ZZXKWVIFSA-N. The full InChI is InChI=1S/C16H15BrFN3O3/c1-10-7-14(21(2)20-10)19-15(22)9-24-16(23)6-3-11-8-12(17)4-5-13(11)18/h3-8H,9H2,1-2H3,(H,19,22)/b6-3+.
What are the key properties of [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate?
[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate has a molecular weight of 396.22 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 55469141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).