(E)-2-(4-tert-butylbenzoyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile

C23H27N3O3S — CID 9211545

About (E)-2-(4-tert-butylbenzoyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile

(E)-2-(4-tert-butylbenzoyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 9211545) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is (E)-2-(4-tert-butylbenzoyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-(4-tert-butylbenzoyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile
• PubChem CID: 9211545
• Molecular Formula: C23H27N3O3S
• Molecular Weight: 425.55 g/mol
• Exact Mass: 425.18
• IUPAC Name: (E)-2-(4-tert-butylbenzoyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile
• SMILES: Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1/C=C(\C#N)C(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C23H27N3O3S/c1-15-21(16(2)26(25-15)20-10-11-30(28,29)14-20)12-18(13-24)22(27)17-6-8-19(9-7-17)23(3,4)5/h6-9,12,20H,10-11,14H2,1-5H3/b18-12+/t20-/m0/s1
• InChIKey: RUHKTAKCGBKSAT-YWFITGJYSA-N
• XLogP: 3.95
• TPSA: 92.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.55
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (E)-2-(4-tert-butylbenzoyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile?

The IUPAC name of (E)-2-(4-tert-butylbenzoyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile (CID 9211545) is (E)-2-(4-tert-butylbenzoyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-2-(4-tert-butylbenzoyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile?

The canonical SMILES for (E)-2-(4-tert-butylbenzoyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile is Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1/C=C(\C#N)C(=O)c1ccc(C(C)(C)C)cc1.

What is the InChIKey of (E)-2-(4-tert-butylbenzoyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile?

The InChIKey is RUHKTAKCGBKSAT-YWFITGJYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-15-21(16(2)26(25-15)20-10-11-30(28,29)14-20)12-18(13-24)22(27)17-6-8-19(9-7-17)23(3,4)5/h6-9,12,20H,10-11,14H2,1-5H3/b18-12+/t20-/m0/s1.

What are the key properties of (E)-2-(4-tert-butylbenzoyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile?

(E)-2-(4-tert-butylbenzoyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 425.55 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(4-tert-butylbenzoyl)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 9211545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).