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

C16H21ClN4O6S — CID 4676670

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

[2-(ethylcarbamoylamino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 4676670) has the molecular formula C16H21ClN4O6S and a molecular weight of 432.89 g/mol. Its IUPAC name is [2-(ethylcarbamoylamino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-(ethylcarbamoylamino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 4676670
• Molecular Formula: C16H21ClN4O6S
• Molecular Weight: 432.89 g/mol
• Exact Mass: 432.09
• IUPAC Name: [2-(ethylcarbamoylamino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate
• SMILES: CCNC(=O)NC(=O)COC(=O)C=Cc1c(C)nn(C2CCS(=O)(=O)C2)c1Cl
• InChI: InChI=1S/C16H21ClN4O6S/c1-3-18-16(24)19-13(22)8-27-14(23)5-4-12-10(2)20-21(15(12)17)11-6-7-28(25,26)9-11/h4-5,11H,3,6-9H2,1-2H3,(H2,18,19,22,24)
• InChIKey: QNGOWDDEROJZAO-UHFFFAOYSA-N
• XLogP: 0.61
• TPSA: 136.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.89
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-(ethylcarbamoylamino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate (CID 4676670) is [2-(ethylcarbamoylamino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate.

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

The canonical SMILES for [2-(ethylcarbamoylamino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate is CCNC(=O)NC(=O)COC(=O)C=Cc1c(C)nn(C2CCS(=O)(=O)C2)c1Cl.

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

The InChIKey is QNGOWDDEROJZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O6S/c1-3-18-16(24)19-13(22)8-27-14(23)5-4-12-10(2)20-21(15(12)17)11-6-7-28(25,26)9-11/h4-5,11H,3,6-9H2,1-2H3,(H2,18,19,22,24).

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

[2-(ethylcarbamoylamino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 432.89 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(ethylcarbamoylamino)-2-oxoethyl] 3-[5-chloro-1-(1,1-dioxothiolan-3-yl)-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 4676670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).