(E)-3-(4-aminophenyl)-1-(4-bromo-1-ethylpyrazol-5-yl)prop-2-en-1-one

C14H14BrN3O — CID 114670925

IUPAC(E)-3-(4-aminophenyl)-1-(4-bromo-1-ethylpyrazol-5-yl)prop-2-en-1-one
SMILESCCn1ncc(Br)c1C(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C14H14BrN3O/c1-2-18-14(12(15)9-17-18)13(19)8-5-10-3-6-11(16)7-4-10/h3-9H,2,16H2,1H3/b8-5+
InChIKeyUYWYJTRMXHCSQK-VMPITWQZSA-N
MW320.19 g/mol
LogP3.14
Rot. Bonds4

About (E)-3-(4-aminophenyl)-1-(4-bromo-1-ethylpyrazol-5-yl)prop-2-en-1-one

(E)-3-(4-aminophenyl)-1-(4-bromo-1-ethylpyrazol-5-yl)prop-2-en-1-one (PubChem CID 114670925) has the molecular formula C14H14BrN3O and a molecular weight of 320.19 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-1-(4-bromo-1-ethylpyrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-1-(4-bromo-1-ethylpyrazol-5-yl)prop-2-en-1-one
PubChem CID114670925
Molecular FormulaC14H14BrN3O
Molecular Weight320.19 g/mol
Exact Mass319.03
IUPAC Name(E)-3-(4-aminophenyl)-1-(4-bromo-1-ethylpyrazol-5-yl)prop-2-en-1-one
SMILESCCn1ncc(Br)c1C(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C14H14BrN3O/c1-2-18-14(12(15)9-17-18)13(19)8-5-10-3-6-11(16)7-4-10/h3-9H,2,16H2,1H3/b8-5+
InChIKeyUYWYJTRMXHCSQK-VMPITWQZSA-N
XLogP3.14
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 19569243
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(1,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19569359
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,5-dimethylpyrazol-3-yl)prop-2-en-1-one
CID 19569367
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(5-bromo-2-methoxyphenyl)prop-2-en-1-one
CID 19569382
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 19569257
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 19569236
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-en-1-one
CID 19569301
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569271
1-(4-bromo-1-methylpyrazol-5-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 4776396
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(4-chloropyrazol-1-yl)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569391
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-[3-[(2,5-dimethylphenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19569326
(E)-3-(4-aminophenyl)-1-(1-propylpyrazol-4-yl)prop-2-en-1-one
CID 116605618

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-1-(4-bromo-1-ethylpyrazol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-aminophenyl)-1-(4-bromo-1-ethylpyrazol-5-yl)prop-2-en-1-one (CID 114670925) is (E)-3-(4-aminophenyl)-1-(4-bromo-1-ethylpyrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-aminophenyl)-1-(4-bromo-1-ethylpyrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-aminophenyl)-1-(4-bromo-1-ethylpyrazol-5-yl)prop-2-en-1-one is CCn1ncc(Br)c1C(=O)/C=C/c1ccc(N)cc1.
What is the InChIKey of (E)-3-(4-aminophenyl)-1-(4-bromo-1-ethylpyrazol-5-yl)prop-2-en-1-one?
The InChIKey is UYWYJTRMXHCSQK-VMPITWQZSA-N. The full InChI is InChI=1S/C14H14BrN3O/c1-2-18-14(12(15)9-17-18)13(19)8-5-10-3-6-11(16)7-4-10/h3-9H,2,16H2,1H3/b8-5+.
What are the key properties of (E)-3-(4-aminophenyl)-1-(4-bromo-1-ethylpyrazol-5-yl)prop-2-en-1-one?
(E)-3-(4-aminophenyl)-1-(4-bromo-1-ethylpyrazol-5-yl)prop-2-en-1-one has a molecular weight of 320.19 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-1-(4-bromo-1-ethylpyrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 114670925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).