(E)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide

C19H18BrCl2N5O — CID 19345207

About (E)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide

(E)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 19345207) has the molecular formula C19H18BrCl2N5O and a molecular weight of 483.20 g/mol. Its IUPAC name is (E)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide
• PubChem CID: 19345207
• Molecular Formula: C19H18BrCl2N5O
• Molecular Weight: 483.20 g/mol
• Exact Mass: 481.01
• IUPAC Name: (E)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide
• SMILES: CCn1ncc(/C=C/C(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Br)c1C
• InChI: InChI=1S/C19H18BrCl2N5O/c1-3-27-12(2)14(9-23-27)5-7-18(28)24-19-15(20)11-26(25-19)10-13-4-6-16(21)17(22)8-13/h4-9,11H,3,10H2,1-2H3,(H,24,25,28)/b7-5+
• InChIKey: GXKHFEYGIPIHAO-FNORWQNLSA-N
• XLogP: 5.18
• TPSA: 64.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.20
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide?

The IUPAC name of (E)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide (CID 19345207) is (E)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide?

The canonical SMILES for (E)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide is CCn1ncc(/C=C/C(=O)Nc2nn(Cc3ccc(Cl)c(Cl)c3)cc2Br)c1C.

What is the InChIKey of (E)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide?

The InChIKey is GXKHFEYGIPIHAO-FNORWQNLSA-N. The full InChI is InChI=1S/C19H18BrCl2N5O/c1-3-27-12(2)14(9-23-27)5-7-18(28)24-19-15(20)11-26(25-19)10-13-4-6-16(21)17(22)8-13/h4-9,11H,3,10H2,1-2H3,(H,24,25,28)/b7-5+.

What are the key properties of (E)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide?

(E)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 483.20 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-bromo-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 19345207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).