[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

C25H18BrClN4O3 — CID 16530976

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 16530976) has the molecular formula C25H18BrClN4O3 and a molecular weight of 537.80 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 16530976
• Molecular Formula: C25H18BrClN4O3
• Molecular Weight: 537.80 g/mol
• Exact Mass: 536.03
• IUPAC Name: [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
• SMILES: O=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)Nc1cccnc1Cl
• InChI: InChI=1S/C25H18BrClN4O3/c26-19-11-8-17(9-12-19)24-18(15-31(30-24)20-5-2-1-3-6-20)10-13-23(33)34-16-22(32)29-21-7-4-14-28-25(21)27/h1-15H,16H2,(H,29,32)/b13-10+
• InChIKey: MXCUKWSYBNVYFI-JLHYYAGUSA-N
• XLogP: 5.55
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.80
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 16530976) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is O=C(COC(=O)/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)Nc1cccnc1Cl.

What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?

The InChIKey is MXCUKWSYBNVYFI-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H18BrClN4O3/c26-19-11-8-17(9-12-19)24-18(15-31(30-24)20-5-2-1-3-6-20)10-13-23(33)34-16-22(32)29-21-7-4-14-28-25(21)27/h1-15H,16H2,(H,29,32)/b13-10+.

What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate?

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 537.80 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] (E)-3-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 16530976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).