3-[3-(3-bromophenyl)-4-[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid

C21H16BrClN2O3 — CID 12005790

About 3-[3-(3-bromophenyl)-4-[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid

3-[3-(3-bromophenyl)-4-[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid (PubChem CID 12005790) has the molecular formula C21H16BrClN2O3 and a molecular weight of 459.73 g/mol. Its IUPAC name is 3-[3-(3-bromophenyl)-4-[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(3-bromophenyl)-4-[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
• PubChem CID: 12005790
• Molecular Formula: C21H16BrClN2O3
• Molecular Weight: 459.73 g/mol
• Exact Mass: 458.00
• IUPAC Name: 3-[3-(3-bromophenyl)-4-[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
• SMILES: O=C(O)CCn1cc(/C=C\C(=O)c2ccc(Cl)cc2)c(-c2cccc(Br)c2)n1
• InChI: InChI=1S/C21H16BrClN2O3/c22-17-3-1-2-15(12-17)21-16(13-25(24-21)11-10-20(27)28)6-9-19(26)14-4-7-18(23)8-5-14/h1-9,12-13H,10-11H2,(H,27,28)/b9-6-
• InChIKey: PYTRNXVWUCEWPD-TWGQIWQCSA-N
• XLogP: 5.34
• TPSA: 72.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.73
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-bromophenyl)-4-[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid?

The IUPAC name of 3-[3-(3-bromophenyl)-4-[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid (CID 12005790) is 3-[3-(3-bromophenyl)-4-[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid.

What is the SMILES notation for 3-[3-(3-bromophenyl)-4-[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid?

The canonical SMILES for 3-[3-(3-bromophenyl)-4-[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid is O=C(O)CCn1cc(/C=C\C(=O)c2ccc(Cl)cc2)c(-c2cccc(Br)c2)n1.

What is the InChIKey of 3-[3-(3-bromophenyl)-4-[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid?

The InChIKey is PYTRNXVWUCEWPD-TWGQIWQCSA-N. The full InChI is InChI=1S/C21H16BrClN2O3/c22-17-3-1-2-15(12-17)21-16(13-25(24-21)11-10-20(27)28)6-9-19(26)14-4-7-18(23)8-5-14/h1-9,12-13H,10-11H2,(H,27,28)/b9-6-.

What are the key properties of 3-[3-(3-bromophenyl)-4-[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid?

3-[3-(3-bromophenyl)-4-[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid has a molecular weight of 459.73 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-bromophenyl)-4-[(Z)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 12005790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).