N-[3-[(E)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]phenyl]acetamide

C20H23N3O4S — CID 9185858

About N-[3-[(E)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]phenyl]acetamide

N-[3-[(E)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]phenyl]acetamide (PubChem CID 9185858) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[3-[(E)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[(E)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]phenyl]acetamide
• PubChem CID: 9185858
• Molecular Formula: C20H23N3O4S
• Molecular Weight: 401.49 g/mol
• Exact Mass: 401.14
• IUPAC Name: N-[3-[(E)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(C(=O)/C=C/c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)c1
• InChI: InChI=1S/C20H23N3O4S/c1-13-19(14(2)23(22-13)18-9-10-28(26,27)12-18)7-8-20(25)16-5-4-6-17(11-16)21-15(3)24/h4-8,11,18H,9-10,12H2,1-3H3,(H,21,24)/b8-7+/t18-/m0/s1
• InChIKey: FAVCNXLCZDIZDE-DVBCCOPCSA-N
• XLogP: 2.71
• TPSA: 98.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.49
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]phenyl]acetamide?

The IUPAC name of N-[3-[(E)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]phenyl]acetamide (CID 9185858) is N-[3-[(E)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]phenyl]acetamide.

What is the SMILES notation for N-[3-[(E)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]phenyl]acetamide?

The canonical SMILES for N-[3-[(E)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]phenyl]acetamide is CC(=O)Nc1cccc(C(=O)/C=C/c2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)c1.

What is the InChIKey of N-[3-[(E)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]phenyl]acetamide?

The InChIKey is FAVCNXLCZDIZDE-DVBCCOPCSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-13-19(14(2)23(22-13)18-9-10-28(26,27)12-18)7-8-20(25)16-5-4-6-17(11-16)21-15(3)24/h4-8,11,18H,9-10,12H2,1-3H3,(H,21,24)/b8-7+/t18-/m0/s1.

What are the key properties of N-[3-[(E)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]phenyl]acetamide?

N-[3-[(E)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]phenyl]acetamide has a molecular weight of 401.49 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(E)-3-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]phenyl]acetamide is sourced from PubChem (CID 9185858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).