(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]prop-2-enamide

C16H21ClN4O4S — CID 8963724

About (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]prop-2-enamide

(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]prop-2-enamide (PubChem CID 8963724) has the molecular formula C16H21ClN4O4S and a molecular weight of 400.89 g/mol. Its IUPAC name is (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]prop-2-enamide
• PubChem CID: 8963724
• Molecular Formula: C16H21ClN4O4S
• Molecular Weight: 400.89 g/mol
• Exact Mass: 400.10
• IUPAC Name: (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]prop-2-enamide
• SMILES: Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)NCC(=O)NC1CC1
• InChI: InChI=1S/C16H21ClN4O4S/c1-10-13(4-5-14(22)18-8-15(23)19-11-2-3-11)16(17)21(20-10)12-6-7-26(24,25)9-12/h4-5,11-12H,2-3,6-9H2,1H3,(H,18,22)(H,19,23)/b5-4+/t12-/m0/s1
• InChIKey: LZYAPWKATLJVNJ-ITKZLYELSA-N
• XLogP: 0.61
• TPSA: 110.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.89
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	2
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 (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]prop-2-enamide?

The IUPAC name of (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]prop-2-enamide (CID 8963724) is (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]prop-2-enamide.

What is the SMILES notation for (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]prop-2-enamide?

The canonical SMILES for (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]prop-2-enamide is Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)NCC(=O)NC1CC1.

What is the InChIKey of (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]prop-2-enamide?

The InChIKey is LZYAPWKATLJVNJ-ITKZLYELSA-N. The full InChI is InChI=1S/C16H21ClN4O4S/c1-10-13(4-5-14(22)18-8-15(23)19-11-2-3-11)16(17)21(20-10)12-6-7-26(24,25)9-12/h4-5,11-12H,2-3,6-9H2,1H3,(H,18,22)(H,19,23)/b5-4+/t12-/m0/s1.

What are the key properties of (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]prop-2-enamide?

(E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]prop-2-enamide has a molecular weight of 400.89 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]-N-[2-(cyclopropylamino)-2-oxoethyl]prop-2-enamide is sourced from PubChem (CID 8963724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).