(E)-3-(5-bromo-2-fluorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide

C13H11BrFN3O — CID 115629944

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide
SMILESCc1cn[nH]c1NC(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C13H11BrFN3O/c1-8-7-16-18-13(8)17-12(19)5-2-9-6-10(14)3-4-11(9)15/h2-7H,1H3,(H2,16,17,18,19)/b5-2+
InChIKeySWXVUTLDFAIKCB-GORDUTHDSA-N
MW324.15 g/mol
LogP3.27
Rot. Bonds3

About (E)-3-(5-bromo-2-fluorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide (PubChem CID 115629944) has the molecular formula C13H11BrFN3O and a molecular weight of 324.15 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide
PubChem CID115629944
Molecular FormulaC13H11BrFN3O
Molecular Weight324.15 g/mol
Exact Mass323.01
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide
SMILESCc1cn[nH]c1NC(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C13H11BrFN3O/c1-8-7-16-18-13(8)17-12(19)5-2-9-6-10(14)3-4-11(9)15/h2-7H,1H3,(H2,16,17,18,19)/b5-2+
InChIKeySWXVUTLDFAIKCB-GORDUTHDSA-N
XLogP3.27
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(5-bromo-2-fluorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide 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-(5-bromo-2-fluorophenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 8759989
(E)-3-(2-chlorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide
CID 112691402
(E)-N-(4-acetylphenyl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide
CID 26911342
(E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide
CID 8779992
4-[[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]amino]-N,3-dimethylbenzamide
CID 55705237
(E)-3-(3-methylphenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide
CID 112691304
(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide
CID 26469398
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 30281164
(E)-N-(4-ethyl-1H-pyrazol-5-yl)-3-(2-fluorophenyl)prop-2-enamide
CID 112629995
(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S)-1-(2-methylphenyl)ethyl]prop-2-enamide
CID 7860851
(E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 43500806
3-(5-bromo-2-fluorophenyl)-N-butan-2-ylprop-2-enamide
CID 73010614

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide (CID 115629944) is (E)-3-(5-bromo-2-fluorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide is Cc1cn[nH]c1NC(=O)/C=C/c1cc(Br)ccc1F.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide?
The InChIKey is SWXVUTLDFAIKCB-GORDUTHDSA-N. The full InChI is InChI=1S/C13H11BrFN3O/c1-8-7-16-18-13(8)17-12(19)5-2-9-6-10(14)3-4-11(9)15/h2-7H,1H3,(H2,16,17,18,19)/b5-2+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide has a molecular weight of 324.15 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-N-(4-methyl-1H-pyrazol-5-yl)prop-2-enamide is sourced from PubChem (CID 115629944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).