2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide

C22H30N4O3S — CID 60500154

About 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide

2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide (PubChem CID 60500154) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
• PubChem CID: 60500154
• Molecular Formula: C22H30N4O3S
• Molecular Weight: 430.57 g/mol
• Exact Mass: 430.20
• IUPAC Name: 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
• SMILES: CCc1ccc(CN(CC(=O)Nc2cc(C)nn2C2CCS(=O)(=O)C2)C2CC2)cc1
• InChI: InChI=1S/C22H30N4O3S/c1-3-17-4-6-18(7-5-17)13-25(19-8-9-19)14-22(27)23-21-12-16(2)24-26(21)20-10-11-30(28,29)15-20/h4-7,12,19-20H,3,8-11,13-15H2,1-2H3,(H,23,27)
• InChIKey: GTJCUSDWAYMKPH-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.57
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide?

The IUPAC name of 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide (CID 60500154) is 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide.

What is the SMILES notation for 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide?

The canonical SMILES for 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide is CCc1ccc(CN(CC(=O)Nc2cc(C)nn2C2CCS(=O)(=O)C2)C2CC2)cc1.

What is the InChIKey of 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide?

The InChIKey is GTJCUSDWAYMKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-3-17-4-6-18(7-5-17)13-25(19-8-9-19)14-22(27)23-21-12-16(2)24-26(21)20-10-11-30(28,29)15-20/h4-7,12,19-20H,3,8-11,13-15H2,1-2H3,(H,23,27).

What are the key properties of 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide?

2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide has a molecular weight of 430.57 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropyl-[(4-ethylphenyl)methyl]amino]-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide is sourced from PubChem (CID 60500154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).