(E)-3-(2-bromophenyl)-N-(4-ethyl-1H-pyrazol-5-yl)prop-2-enamide

C14H14BrN3O — CID 115681477

IUPAC(E)-3-(2-bromophenyl)-N-(4-ethyl-1H-pyrazol-5-yl)prop-2-enamide
SMILESCCc1cn[nH]c1NC(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C14H14BrN3O/c1-2-10-9-16-18-14(10)17-13(19)8-7-11-5-3-4-6-12(11)15/h3-9H,2H2,1H3,(H2,16,17,18,19)/b8-7+
InChIKeyFKFQXDYHDDGYMA-BQYQJAHWSA-N
MW320.19 g/mol
LogP3.39
Rot. Bonds4

About (E)-3-(2-bromophenyl)-N-(4-ethyl-1H-pyrazol-5-yl)prop-2-enamide

(E)-3-(2-bromophenyl)-N-(4-ethyl-1H-pyrazol-5-yl)prop-2-enamide (PubChem CID 115681477) has the molecular formula C14H14BrN3O and a molecular weight of 320.19 g/mol. Its IUPAC name is (E)-3-(2-bromophenyl)-N-(4-ethyl-1H-pyrazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromophenyl)-N-(4-ethyl-1H-pyrazol-5-yl)prop-2-enamide
PubChem CID115681477
Molecular FormulaC14H14BrN3O
Molecular Weight320.19 g/mol
Exact Mass319.03
IUPAC Name(E)-3-(2-bromophenyl)-N-(4-ethyl-1H-pyrazol-5-yl)prop-2-enamide
SMILESCCc1cn[nH]c1NC(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C14H14BrN3O/c1-2-10-9-16-18-14(10)17-13(19)8-7-11-5-3-4-6-12(11)15/h3-9H,2H2,1H3,(H2,16,17,18,19)/b8-7+
InChIKeyFKFQXDYHDDGYMA-BQYQJAHWSA-N
XLogP3.39
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-ethyl-1H-pyrazol-5-yl)-3-(2-fluorophenyl)prop-2-enamide
CID 112629995
(E)-N-(4-ethyl-1H-pyrazol-5-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 115968541
(E)-3-(2-chlorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide
CID 112691402
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867
(E)-3-(2-bromophenyl)-N-[2-(2-ethylanilino)-2-oxoethyl]prop-2-enamide
CID 40730718
(E)-3-(2-bromophenyl)-N-(2-propylpyrazol-3-yl)prop-2-enamide
CID 55673218
3-(2-bromophenyl)-N-(1H-imidazol-5-ylmethyl)prop-2-enamide
CID 77075664
N-[2-[3-(2-bromophenyl)prop-2-enoylamino]ethyl]-2-methylpropanamide
CID 78779594
3-(2-bromophenyl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 76858951
(E)-3-(2-bromophenyl)-N-propan-2-ylprop-2-enamide
CID 18170609
(E)-3-(2-bromophenyl)-N-(2-ethylsulfonylethyl)prop-2-enamide
CID 51108653
(E)-N-(3-acetylphenyl)-3-(2-bromophenyl)prop-2-enamide
CID 34830510

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromophenyl)-N-(4-ethyl-1H-pyrazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-bromophenyl)-N-(4-ethyl-1H-pyrazol-5-yl)prop-2-enamide (CID 115681477) is (E)-3-(2-bromophenyl)-N-(4-ethyl-1H-pyrazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromophenyl)-N-(4-ethyl-1H-pyrazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-bromophenyl)-N-(4-ethyl-1H-pyrazol-5-yl)prop-2-enamide is CCc1cn[nH]c1NC(=O)/C=C/c1ccccc1Br.
What is the InChIKey of (E)-3-(2-bromophenyl)-N-(4-ethyl-1H-pyrazol-5-yl)prop-2-enamide?
The InChIKey is FKFQXDYHDDGYMA-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H14BrN3O/c1-2-10-9-16-18-14(10)17-13(19)8-7-11-5-3-4-6-12(11)15/h3-9H,2H2,1H3,(H2,16,17,18,19)/b8-7+.
What are the key properties of (E)-3-(2-bromophenyl)-N-(4-ethyl-1H-pyrazol-5-yl)prop-2-enamide?
(E)-3-(2-bromophenyl)-N-(4-ethyl-1H-pyrazol-5-yl)prop-2-enamide has a molecular weight of 320.19 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromophenyl)-N-(4-ethyl-1H-pyrazol-5-yl)prop-2-enamide is sourced from PubChem (CID 115681477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).