ethyl 4-[2-[3-methyl-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate

C21H28F3N7O4 — CID 19522064

About ethyl 4-[2-[3-methyl-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate

ethyl 4-[2-[3-methyl-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate (PubChem CID 19522064) has the molecular formula C21H28F3N7O4 and a molecular weight of 499.49 g/mol. Its IUPAC name is ethyl 4-[2-[3-methyl-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[3-methyl-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• PubChem CID: 19522064
• Molecular Formula: C21H28F3N7O4
• Molecular Weight: 499.49 g/mol
• Exact Mass: 499.22
• IUPAC Name: ethyl 4-[2-[3-methyl-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)Cn3nc(C)cc3C(F)(F)F)c(C)n2)CC1
• InChI: InChI=1S/C21H28F3N7O4/c1-5-35-20(34)29-8-6-28(7-9-29)19(33)15(4)30-11-16(14(3)27-30)25-18(32)12-31-17(21(22,23)24)10-13(2)26-31/h10-11,15H,5-9,12H2,1-4H3,(H,25,32)
• InChIKey: PSYNJQBRRQZQCH-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 114.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.49
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[3-methyl-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[3-methyl-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate (CID 19522064) is ethyl 4-[2-[3-methyl-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[3-methyl-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[3-methyl-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)n2cc(NC(=O)Cn3nc(C)cc3C(F)(F)F)c(C)n2)CC1.

What is the InChIKey of ethyl 4-[2-[3-methyl-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

The InChIKey is PSYNJQBRRQZQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N7O4/c1-5-35-20(34)29-8-6-28(7-9-29)19(33)15(4)30-11-16(14(3)27-30)25-18(32)12-31-17(21(22,23)24)10-13(2)26-31/h10-11,15H,5-9,12H2,1-4H3,(H,25,32).

What are the key properties of ethyl 4-[2-[3-methyl-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate?

ethyl 4-[2-[3-methyl-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate has a molecular weight of 499.49 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[3-methyl-4-[[2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]pyrazol-1-yl]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19522064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).