acetic acid;pentakis((E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide)

C152H149N25O22S5 — CID 163330559

About acetic acid;pentakis((E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide)

acetic acid;pentakis((E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide) (PubChem CID 163330559) has the molecular formula C152H149N25O22S5 and a molecular weight of 2838.35 g/mol. Its IUPAC name is acetic acid;pentakis((E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide).

Molecular Properties

• Compound Name: acetic acid;pentakis((E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide)
• PubChem CID: 163330559
• Molecular Formula: C152H149N25O22S5
• Molecular Weight: 2838.35 g/mol
• Exact Mass: 2835.99
• IUPAC Name: acetic acid;pentakis((E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide)
• SMILES: CC(=O)O.CC1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(\C#N)C(=O)NCc3ccco3)c2)CC1.CC1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(\C#N)C(=O)NCc3ccco3)c2)CC1.CC1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(\C#N)C(=O)NCc3ccco3)c2)CC1.CC1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(\C#N)C(=O)NCc3ccco3)c2)CC1.CC1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(\C#N)C(=O)NCc3ccco3)c2)CC1
• InChI: InChI=1S/5C30H29N5O4S.C2H4O2/c5*1-22-12-14-34(15-13-22)40(37,38)28-11-5-7-23(18-28)29-25(21-35(33-29)26-8-3-2-4-9-26)17-24(19-31)30(36)32-20-27-10-6-16-39-27;1-2(3)4/h5*2-11,16-18,21-22H,12-15,20H2,1H3,(H,32,36);1H3,(H,3,4)/b5*24-17+
• InChIKey: WMJRKFLXEDIPSS-HAIJTIJVSA-N
• XLogP: 23.97
• TPSA: 643.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 36
• Rotatable Bonds: 40
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2838.35
LogP ≤ 5	23.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;pentakis((E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide)?

The IUPAC name of acetic acid;pentakis((E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide) (CID 163330559) is acetic acid;pentakis((E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide).

What is the SMILES notation for acetic acid;pentakis((E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide)?

The canonical SMILES for acetic acid;pentakis((E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide) is CC(=O)O.CC1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(\C#N)C(=O)NCc3ccco3)c2)CC1.CC1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(\C#N)C(=O)NCc3ccco3)c2)CC1.CC1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(\C#N)C(=O)NCc3ccco3)c2)CC1.CC1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(\C#N)C(=O)NCc3ccco3)c2)CC1.CC1CCN(S(=O)(=O)c2cccc(-c3nn(-c4ccccc4)cc3/C=C(\C#N)C(=O)NCc3ccco3)c2)CC1.

What is the InChIKey of acetic acid;pentakis((E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide)?

The InChIKey is WMJRKFLXEDIPSS-HAIJTIJVSA-N. The full InChI is InChI=1S/5C30H29N5O4S.C2H4O2/c5*1-22-12-14-34(15-13-22)40(37,38)28-11-5-7-23(18-28)29-25(21-35(33-29)26-8-3-2-4-9-26)17-24(19-31)30(36)32-20-27-10-6-16-39-27;1-2(3)4/h5*2-11,16-18,21-22H,12-15,20H2,1H3,(H,32,36);1H3,(H,3,4)/b5*24-17+;.

What are the key properties of acetic acid;pentakis((E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide)?

acetic acid;pentakis((E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide) has a molecular weight of 2838.35 g/mol, XLogP of 23.97, 40 rotatable bonds, 6 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;pentakis((E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-[3-(4-methylpiperidin-1-yl)sulfonylphenyl]-1-phenylpyrazol-4-yl]prop-2-enamide) is sourced from PubChem (CID 163330559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).