5-amino-N-methyl-1-(6-methyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;but-2-ynal

C25H30F3N5O3 — CID 144571820

About 5-amino-N-methyl-1-(6-methyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;but-2-ynal

5-amino-N-methyl-1-(6-methyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;but-2-ynal (PubChem CID 144571820) has the molecular formula C25H30F3N5O3 and a molecular weight of 505.54 g/mol. Its IUPAC name is 5-amino-N-methyl-1-(6-methyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;but-2-ynal.

Molecular Properties

• Compound Name: 5-amino-N-methyl-1-(6-methyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;but-2-ynal
• PubChem CID: 144571820
• Molecular Formula: C25H30F3N5O3
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.23
• IUPAC Name: 5-amino-N-methyl-1-(6-methyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;but-2-ynal
• SMILES: CC#CC=O.CNC(=O)c1c(-c2ccc(OCC(F)(F)F)cc2)nn(C2CC3(CCN(C)C3)C2)c1N
• InChI: InChI=1S/C21H26F3N5O2.C4H4O/c1-26-19(30)16-17(13-3-5-15(6-4-13)31-12-21(22,23)24)27-29(18(16)25)14-9-20(10-14)7-8-28(2)11-20;1-2-3-4-5/h3-6,14H,7-12,25H2,1-2H3,(H,26,30);4H,1H3
• InChIKey: NVNKHCGQTKLFNQ-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-methyl-1-(6-methyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;but-2-ynal?

The IUPAC name of 5-amino-N-methyl-1-(6-methyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;but-2-ynal (CID 144571820) is 5-amino-N-methyl-1-(6-methyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;but-2-ynal.

What is the SMILES notation for 5-amino-N-methyl-1-(6-methyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;but-2-ynal?

The canonical SMILES for 5-amino-N-methyl-1-(6-methyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;but-2-ynal is CC#CC=O.CNC(=O)c1c(-c2ccc(OCC(F)(F)F)cc2)nn(C2CC3(CCN(C)C3)C2)c1N.

What is the InChIKey of 5-amino-N-methyl-1-(6-methyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;but-2-ynal?

The InChIKey is NVNKHCGQTKLFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O2.C4H4O/c1-26-19(30)16-17(13-3-5-15(6-4-13)31-12-21(22,23)24)27-29(18(16)25)14-9-20(10-14)7-8-28(2)11-20;1-2-3-4-5/h3-6,14H,7-12,25H2,1-2H3,(H,26,30);4H,1H3.

What are the key properties of 5-amino-N-methyl-1-(6-methyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;but-2-ynal?

5-amino-N-methyl-1-(6-methyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;but-2-ynal has a molecular weight of 505.54 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-methyl-1-(6-methyl-6-azaspiro[3.4]octan-2-yl)-3-[4-(2,2,2-trifluoroethoxy)phenyl]pyrazole-4-carboxamide;but-2-ynal is sourced from PubChem (CID 144571820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).