(E)-N-(2-bromo-4-methylphenyl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide

C15H16BrN3O — CID 1224522

IUPAC(E)-N-(2-bromo-4-methylphenyl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide
SMILESCCn1cc(/C=C/C(=O)Nc2ccc(C)cc2Br)cn1
InChIInChI=1S/C15H16BrN3O/c1-3-19-10-12(9-17-19)5-7-15(20)18-14-6-4-11(2)8-13(14)16/h4-10H,3H2,1-2H3,(H,18,20)/b7-5+
InChIKeyCVKRSLOLMSQVGL-FNORWQNLSA-N
MW334.22 g/mol
LogP3.63
Rot. Bonds4

About (E)-N-(2-bromo-4-methylphenyl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide

(E)-N-(2-bromo-4-methylphenyl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide (PubChem CID 1224522) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is (E)-N-(2-bromo-4-methylphenyl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-bromo-4-methylphenyl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide
PubChem CID1224522
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name(E)-N-(2-bromo-4-methylphenyl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide
SMILESCCn1cc(/C=C/C(=O)Nc2ccc(C)cc2Br)cn1
InChIInChI=1S/C15H16BrN3O/c1-3-19-10-12(9-17-19)5-7-15(20)18-14-6-4-11(2)8-13(14)16/h4-10H,3H2,1-2H3,(H,18,20)/b7-5+
InChIKeyCVKRSLOLMSQVGL-FNORWQNLSA-N
XLogP3.63
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-bromo-4-methylphenyl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2-bromo-4-methylphenyl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide (CID 1224522) is (E)-N-(2-bromo-4-methylphenyl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-bromo-4-methylphenyl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-bromo-4-methylphenyl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide is CCn1cc(/C=C/C(=O)Nc2ccc(C)cc2Br)cn1.
What is the InChIKey of (E)-N-(2-bromo-4-methylphenyl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is CVKRSLOLMSQVGL-FNORWQNLSA-N. The full InChI is InChI=1S/C15H16BrN3O/c1-3-19-10-12(9-17-19)5-7-15(20)18-14-6-4-11(2)8-13(14)16/h4-10H,3H2,1-2H3,(H,18,20)/b7-5+.
What are the key properties of (E)-N-(2-bromo-4-methylphenyl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide?
(E)-N-(2-bromo-4-methylphenyl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 334.22 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-bromo-4-methylphenyl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 1224522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).