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

C14H12Br2N2O — CID 19551082

IUPAC(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(3-bromophenyl)prop-2-en-1-one
SMILESCCn1cc(Br)c(/C=C/C(=O)c2cccc(Br)c2)n1
InChIInChI=1S/C14H12Br2N2O/c1-2-18-9-12(16)13(17-18)6-7-14(19)10-4-3-5-11(15)8-10/h3-9H,2H2,1H3/b7-6+
InChIKeyRZBVSCDANVQVQF-VOTSOKGWSA-N
MW384.07 g/mol
LogP4.32
Rot. Bonds4

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

(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(3-bromophenyl)prop-2-en-1-one (PubChem CID 19551082) has the molecular formula C14H12Br2N2O and a molecular weight of 384.07 g/mol. Its IUPAC name is (E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(3-bromophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(3-bromophenyl)prop-2-en-1-one
PubChem CID19551082
Molecular FormulaC14H12Br2N2O
Molecular Weight384.07 g/mol
Exact Mass381.93
IUPAC Name(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(3-bromophenyl)prop-2-en-1-one
SMILESCCn1cc(Br)c(/C=C/C(=O)c2cccc(Br)c2)n1
InChIInChI=1S/C14H12Br2N2O/c1-2-18-9-12(16)13(17-18)6-7-14(19)10-4-3-5-11(15)8-10/h3-9H,2H2,1H3/b7-6+
InChIKeyRZBVSCDANVQVQF-VOTSOKGWSA-N
XLogP4.32
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.07
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(3-bromophenyl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19551049
(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 19568874
(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 19567653
(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(1-ethyl-5-methylpyrazol-4-yl)prop-2-en-1-one
CID 19541011
3-bromo-N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19451986
(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559388
4-bromo-1-ethylpyrazole-3-carbaldehyde
CID 7019416
1-(3-bromophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 2806204
1-(3-bromophenyl)-3-(3,5-dibromophenyl)prop-2-en-1-one
CID 123139887
1-(4-bromo-1-ethylpyrazol-3-yl)-3-(3-fluorophenyl)prop-2-en-1-one
CID 4863094
(E)-3-(1-ethylpyrazol-3-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 19562866
1-(3-bromophenyl)-3-ethoxyprop-2-en-1-one
CID 76951500

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(3-bromophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(3-bromophenyl)prop-2-en-1-one (CID 19551082) is (E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(3-bromophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(3-bromophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(3-bromophenyl)prop-2-en-1-one is CCn1cc(Br)c(/C=C/C(=O)c2cccc(Br)c2)n1.
What is the InChIKey of (E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(3-bromophenyl)prop-2-en-1-one?
The InChIKey is RZBVSCDANVQVQF-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H12Br2N2O/c1-2-18-9-12(16)13(17-18)6-7-14(19)10-4-3-5-11(15)8-10/h3-9H,2H2,1H3/b7-6+.
What are the key properties of (E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(3-bromophenyl)prop-2-en-1-one?
(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(3-bromophenyl)prop-2-en-1-one has a molecular weight of 384.07 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(3-bromophenyl)prop-2-en-1-one is sourced from PubChem (CID 19551082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).