(E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide

C30H19ClN4O3S — CID 166435906

About (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide

(E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide (PubChem CID 166435906) has the molecular formula C30H19ClN4O3S and a molecular weight of 551.03 g/mol. Its IUPAC name is (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide
• PubChem CID: 166435906
• Molecular Formula: C30H19ClN4O3S
• Molecular Weight: 551.03 g/mol
• Exact Mass: 550.09
• IUPAC Name: (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide
• SMILES: O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)s1)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1
• InChI: InChI=1S/C30H19ClN4O3S/c31-26-15-14-25(39-26)28-19(18-34(33-28)21-8-2-1-3-9-21)13-16-27(36)32-20-7-6-10-22(17-20)35-29(37)23-11-4-5-12-24(23)30(35)38/h1-18H,(H,32,36)/b16-13+
• InChIKey: VAXHBGRJEHPTLW-DTQAZKPQSA-N
• XLogP: 6.71
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.03
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide?

The IUPAC name of (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide (CID 166435906) is (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide?

The canonical SMILES for (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide is O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)s1)Nc1cccc(N2C(=O)c3ccccc3C2=O)c1.

What is the InChIKey of (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide?

The InChIKey is VAXHBGRJEHPTLW-DTQAZKPQSA-N. The full InChI is InChI=1S/C30H19ClN4O3S/c31-26-15-14-25(39-26)28-19(18-34(33-28)21-8-2-1-3-9-21)13-16-27(36)32-20-7-6-10-22(17-20)35-29(37)23-11-4-5-12-24(23)30(35)38/h1-18H,(H,32,36)/b16-13+.

What are the key properties of (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide?

(E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide has a molecular weight of 551.03 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]-N-[3-(1,3-dioxoisoindol-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 166435906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).