ethyl 2-[[[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate

C25H37N5O5 — CID 42735890

About ethyl 2-[[[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate

ethyl 2-[[[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate (PubChem CID 42735890) has the molecular formula C25H37N5O5 and a molecular weight of 487.60 g/mol. Its IUPAC name is ethyl 2-[[[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate
• PubChem CID: 42735890
• Molecular Formula: C25H37N5O5
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.28
• IUPAC Name: ethyl 2-[[[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate
• SMILES: CCOC(=O)CNC(=O)N(CCCOC)CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1
• InChI: InChI=1S/C25H37N5O5/c1-7-35-23(32)16-26-24(33)29(12-9-13-34-6)17-22(31)27-21-15-20(25(3,4)5)28-30(21)19-11-8-10-18(2)14-19/h8,10-11,14-15H,7,9,12-13,16-17H2,1-6H3,(H,26,33)(H,27,31)
• InChIKey: WPPUVGBLURQOQO-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 114.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate?

The IUPAC name of ethyl 2-[[[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate (CID 42735890) is ethyl 2-[[[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate.

What is the SMILES notation for ethyl 2-[[[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate?

The canonical SMILES for ethyl 2-[[[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate is CCOC(=O)CNC(=O)N(CCCOC)CC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc(C)c1.

What is the InChIKey of ethyl 2-[[[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate?

The InChIKey is WPPUVGBLURQOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O5/c1-7-35-23(32)16-26-24(33)29(12-9-13-34-6)17-22(31)27-21-15-20(25(3,4)5)28-30(21)19-11-8-10-18(2)14-19/h8,10-11,14-15H,7,9,12-13,16-17H2,1-6H3,(H,26,33)(H,27,31).

What are the key properties of ethyl 2-[[[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate?

ethyl 2-[[[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate has a molecular weight of 487.60 g/mol, XLogP of 3.03, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[2-[[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]amino]-2-oxoethyl]-(3-methoxypropyl)carbamoyl]amino]acetate is sourced from PubChem (CID 42735890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).