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

C14H13BrN2O — CID 19551049

IUPAC(E)-1-(3-bromophenyl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1ccc(/C=C/C(=O)c2cccc(Br)c2)n1
InChIInChI=1S/C14H13BrN2O/c1-2-17-9-8-13(16-17)6-7-14(18)11-4-3-5-12(15)10-11/h3-10H,2H2,1H3/b7-6+
InChIKeyDKITYXFIEFYBEN-VOTSOKGWSA-N
MW305.18 g/mol
LogP3.56
Rot. Bonds4

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

(E)-1-(3-bromophenyl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one (PubChem CID 19551049) has the molecular formula C14H13BrN2O and a molecular weight of 305.18 g/mol. Its IUPAC name is (E)-1-(3-bromophenyl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-bromophenyl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one
PubChem CID19551049
Molecular FormulaC14H13BrN2O
Molecular Weight305.18 g/mol
Exact Mass304.02
IUPAC Name(E)-1-(3-bromophenyl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one
SMILESCCn1ccc(/C=C/C(=O)c2cccc(Br)c2)n1
InChIInChI=1S/C14H13BrN2O/c1-2-17-9-8-13(16-17)6-7-14(18)11-4-3-5-12(15)10-11/h3-10H,2H2,1H3/b7-6+
InChIKeyDKITYXFIEFYBEN-VOTSOKGWSA-N
XLogP3.56
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 53.56
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)-3-(1-ethylpyrazol-3-yl)-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 19562866
(E)-3-(4-bromo-1-ethylpyrazol-3-yl)-1-(3-bromophenyl)prop-2-en-1-one
CID 19551082
(E)-3-(1-ethylpyrazol-3-yl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 19551229
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
(E)-1-(1,5-dimethylpyrazol-4-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19563238
(E)-1-(5-benzylthiophen-2-yl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one
CID 19561498
1-(3-bromophenyl)-3-ethoxyprop-2-en-1-one
CID 76951500
(E)-3-(4-chloro-1-ethylpyrazol-3-yl)-1-(3-pyrrol-1-ylphenyl)prop-2-en-1-one
CID 19559388
(E)-1-(3-bromophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 5346014
N-(3-bromophenyl)-1-ethylpyrazole-3-carboxamide
CID 6466747
(E)-3-(7-bromonaphthalen-2-yl)-1-(3-bromophenyl)prop-2-en-1-one
CID 122677119

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-bromophenyl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-bromophenyl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one (CID 19551049) is (E)-1-(3-bromophenyl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-bromophenyl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-bromophenyl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one is CCn1ccc(/C=C/C(=O)c2cccc(Br)c2)n1.
What is the InChIKey of (E)-1-(3-bromophenyl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one?
The InChIKey is DKITYXFIEFYBEN-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H13BrN2O/c1-2-17-9-8-13(16-17)6-7-14(18)11-4-3-5-12(15)10-11/h3-10H,2H2,1H3/b7-6+.
What are the key properties of (E)-1-(3-bromophenyl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one?
(E)-1-(3-bromophenyl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one has a molecular weight of 305.18 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-bromophenyl)-3-(1-ethylpyrazol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 19551049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).