ethyl 4-[[3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-[(4-ethoxycarbonylphenyl)carbamoyl]prop-2-enoyl]amino]benzoate

C40H37ClN4O7 — CID 4700511

About ethyl 4-[[3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-[(4-ethoxycarbonylphenyl)carbamoyl]prop-2-enoyl]amino]benzoate

ethyl 4-[[3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-[(4-ethoxycarbonylphenyl)carbamoyl]prop-2-enoyl]amino]benzoate (PubChem CID 4700511) has the molecular formula C40H37ClN4O7 and a molecular weight of 721.21 g/mol. Its IUPAC name is ethyl 4-[[3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-[(4-ethoxycarbonylphenyl)carbamoyl]prop-2-enoyl]amino]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[[3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-[(4-ethoxycarbonylphenyl)carbamoyl]prop-2-enoyl]amino]benzoate
• PubChem CID: 4700511
• Molecular Formula: C40H37ClN4O7
• Molecular Weight: 721.21 g/mol
• Exact Mass: 720.24
• IUPAC Name: ethyl 4-[[3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-[(4-ethoxycarbonylphenyl)carbamoyl]prop-2-enoyl]amino]benzoate
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C(=O)Nc2ccc(C(=O)OCC)cc2)C(=O)Nc2ccc(C(=O)OCC)cc2)cc1Cl
• InChI: InChI=1S/C40H37ClN4O7/c1-4-22-52-35-21-16-28(24-34(35)41)36-29(25-45(44-36)32-10-8-7-9-11-32)23-33(37(46)42-30-17-12-26(13-18-30)39(48)50-5-2)38(47)43-31-19-14-27(15-20-31)40(49)51-6-3/h7-21,23-25H,4-6,22H2,1-3H3,(H,42,46)(H,43,47)
• InChIKey: KTUNEYKGOKGITA-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 137.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.21
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-[(4-ethoxycarbonylphenyl)carbamoyl]prop-2-enoyl]amino]benzoate?

The IUPAC name of ethyl 4-[[3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-[(4-ethoxycarbonylphenyl)carbamoyl]prop-2-enoyl]amino]benzoate (CID 4700511) is ethyl 4-[[3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-[(4-ethoxycarbonylphenyl)carbamoyl]prop-2-enoyl]amino]benzoate.

What is the SMILES notation for ethyl 4-[[3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-[(4-ethoxycarbonylphenyl)carbamoyl]prop-2-enoyl]amino]benzoate?

The canonical SMILES for ethyl 4-[[3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-[(4-ethoxycarbonylphenyl)carbamoyl]prop-2-enoyl]amino]benzoate is CCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C(C(=O)Nc2ccc(C(=O)OCC)cc2)C(=O)Nc2ccc(C(=O)OCC)cc2)cc1Cl.

What is the InChIKey of ethyl 4-[[3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-[(4-ethoxycarbonylphenyl)carbamoyl]prop-2-enoyl]amino]benzoate?

The InChIKey is KTUNEYKGOKGITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37ClN4O7/c1-4-22-52-35-21-16-28(24-34(35)41)36-29(25-45(44-36)32-10-8-7-9-11-32)23-33(37(46)42-30-17-12-26(13-18-30)39(48)50-5-2)38(47)43-31-19-14-27(15-20-31)40(49)51-6-3/h7-21,23-25H,4-6,22H2,1-3H3,(H,42,46)(H,43,47).

What are the key properties of ethyl 4-[[3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-[(4-ethoxycarbonylphenyl)carbamoyl]prop-2-enoyl]amino]benzoate?

ethyl 4-[[3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-[(4-ethoxycarbonylphenyl)carbamoyl]prop-2-enoyl]amino]benzoate has a molecular weight of 721.21 g/mol, XLogP of 8.00, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[3-[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]-2-[(4-ethoxycarbonylphenyl)carbamoyl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 4700511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).