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

C20H21ClN4O8S — CID 2484289

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

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 2484289) has the molecular formula C20H21ClN4O8S and a molecular weight of 512.93 g/mol. Its IUPAC name is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 2484289
• Molecular Formula: C20H21ClN4O8S
• Molecular Weight: 512.93 g/mol
• Exact Mass: 512.08
• IUPAC Name: [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate
• SMILES: COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)/C=C/c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1Cl
• InChI: InChI=1S/C20H21ClN4O8S/c1-12-15(20(21)24(23-12)14-7-8-34(30,31)11-14)4-6-19(27)33-10-18(26)22-16-9-13(25(28)29)3-5-17(16)32-2/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,22,26)/b6-4+/t14-/m1/s1
• InChIKey: GCSUBIXLBQPYLR-YVARQFDVSA-N
• XLogP: 2.32
• TPSA: 159.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.93
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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

The IUPAC name of [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 2484289) is [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate.

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

The canonical SMILES for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate is COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)/C=C/c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1Cl.

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

The InChIKey is GCSUBIXLBQPYLR-YVARQFDVSA-N. The full InChI is InChI=1S/C20H21ClN4O8S/c1-12-15(20(21)24(23-12)14-7-8-34(30,31)11-14)4-6-19(27)33-10-18(26)22-16-9-13(25(28)29)3-5-17(16)32-2/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,22,26)/b6-4+/t14-/m1/s1.

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

[2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 512.93 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2-methoxy-5-nitroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2484289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).