[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate

C19H18Cl2N4O7S — CID 25346923

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

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 25346923) has the molecular formula C19H18Cl2N4O7S and a molecular weight of 517.35 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 25346923
• Molecular Formula: C19H18Cl2N4O7S
• Molecular Weight: 517.35 g/mol
• Exact Mass: 516.03
• IUPAC Name: [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
• SMILES: Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]
• InChI: InChI=1S/C19H18Cl2N4O7S/c1-11-14(19(21)24(23-11)13-6-7-33(30,31)10-13)3-5-18(27)32-9-17(26)22-15-4-2-12(20)8-16(15)25(28)29/h2-5,8,13H,6-7,9-10H2,1H3,(H,22,26)/b5-3+/t13-/m0/s1
• InChIKey: KTEQVNADKPVGKL-LQPUYASZSA-N
• XLogP: 2.96
• TPSA: 150.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.35
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 25346923) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate.

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

The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate is Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-].

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

The InChIKey is KTEQVNADKPVGKL-LQPUYASZSA-N. The full InChI is InChI=1S/C19H18Cl2N4O7S/c1-11-14(19(21)24(23-11)13-6-7-33(30,31)10-13)3-5-18(27)32-9-17(26)22-15-4-2-12(20)8-16(15)25(28)29/h2-5,8,13H,6-7,9-10H2,1H3,(H,22,26)/b5-3+/t13-/m0/s1.

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

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 517.35 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3S)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 25346923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).