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

C14H12BrN3O3 — CID 19562702

IUPAC(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one
SMILESCCn1ncc(Br)c1/C=C/C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H12BrN3O3/c1-2-17-13(11(15)9-16-17)7-8-14(19)10-5-3-4-6-12(10)18(20)21/h3-9H,2H2,1H3/b8-7+
InChIKeyYWIALZIKCRJJKT-BQYQJAHWSA-N
MW350.17 g/mol
LogP3.47
Rot. Bonds5

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

(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 19562702) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is (E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one
PubChem CID19562702
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one
SMILESCCn1ncc(Br)c1/C=C/C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H12BrN3O3/c1-2-17-13(11(15)9-16-17)7-8-14(19)10-5-3-4-6-12(10)18(20)21/h3-9H,2H2,1H3/b8-7+
InChIKeyYWIALZIKCRJJKT-BQYQJAHWSA-N
XLogP3.47
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561011
(E)-1-(4-bromo-1-ethylpyrazol-5-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 19569257
(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(1,5-dimethylpyrazol-4-yl)prop-2-en-1-one
CID 19563272
(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2,4-dichlorophenyl)prop-2-en-1-one
CID 19564748
(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(4-chloro-1-methylpyrazol-3-yl)prop-2-en-1-one
CID 19567426
(E)-3-(4-bromothiophen-2-yl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447990
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-N,2-dimethyl-3-nitrobenzamide
CID 19458650
N-[(4-chloro-1-ethylpyrazol-5-yl)methyl]-2-nitrobenzamide
CID 19296653
(E)-1-(1-ethyl-5-methylpyrazol-4-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 19540846
3-(methylamino)-1-(2-nitrophenyl)prop-2-en-1-one
CID 75609461
(E)-3-(2-fluorophenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561003
(E)-3-(4-bromo-2-fluorophenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447988

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one (CID 19562702) is (E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one is CCn1ncc(Br)c1/C=C/C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is YWIALZIKCRJJKT-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c1-2-17-13(11(15)9-16-17)7-8-14(19)10-5-3-4-6-12(10)18(20)21/h3-9H,2H2,1H3/b8-7+.
What are the key properties of (E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one?
(E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 350.17 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-1-ethylpyrazol-5-yl)-1-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 19562702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).