5-acetyl-N-ethyl-1-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxamide;methyl formate;propane;prop-1-ene

C31H48N4O6 — CID 143225375

About 5-acetyl-N-ethyl-1-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxamide;methyl formate;propane;prop-1-ene

5-acetyl-N-ethyl-1-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxamide;methyl formate;propane;prop-1-ene (PubChem CID 143225375) has the molecular formula C31H48N4O6 and a molecular weight of 572.75 g/mol. Its IUPAC name is 5-acetyl-N-ethyl-1-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxamide;methyl formate;propane;prop-1-ene.

Molecular Properties

• Compound Name: 5-acetyl-N-ethyl-1-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxamide;methyl formate;propane;prop-1-ene
• PubChem CID: 143225375
• Molecular Formula: C31H48N4O6
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.36
• IUPAC Name: 5-acetyl-N-ethyl-1-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxamide;methyl formate;propane;prop-1-ene
• SMILES: C=CC.CCC.CCNC(=O)c1cc(C(C)=O)n(CC(=O)NC2CCCC[C@@H]2OCc2ccccc2)n1.COC=O
• InChI: InChI=1S/C23H30N4O4.C3H8.C3H6.C2H4O2/c1-3-24-23(30)19-13-20(16(2)28)27(26-19)14-22(29)25-18-11-7-8-12-21(18)31-15-17-9-5-4-6-10-17;2*1-3-2;1-4-2-3/h4-6,9-10,13,18,21H,3,7-8,11-12,14-15H2,1-2H3,(H,24,30)(H,25,29);3H2,1-2H3;3H,1H2,2H3;2H,1H3/t18?,21-;;;/m0.../s1
• InChIKey: WXVHNCLDSPCZBV-YTIXUSSWSA-N
• XLogP: 4.88
• TPSA: 128.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-ethyl-1-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxamide;methyl formate;propane;prop-1-ene?

The IUPAC name of 5-acetyl-N-ethyl-1-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxamide;methyl formate;propane;prop-1-ene (CID 143225375) is 5-acetyl-N-ethyl-1-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxamide;methyl formate;propane;prop-1-ene.

What is the SMILES notation for 5-acetyl-N-ethyl-1-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxamide;methyl formate;propane;prop-1-ene?

The canonical SMILES for 5-acetyl-N-ethyl-1-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxamide;methyl formate;propane;prop-1-ene is C=CC.CCC.CCNC(=O)c1cc(C(C)=O)n(CC(=O)NC2CCCC[C@@H]2OCc2ccccc2)n1.COC=O.

What is the InChIKey of 5-acetyl-N-ethyl-1-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxamide;methyl formate;propane;prop-1-ene?

The InChIKey is WXVHNCLDSPCZBV-YTIXUSSWSA-N. The full InChI is InChI=1S/C23H30N4O4.C3H8.C3H6.C2H4O2/c1-3-24-23(30)19-13-20(16(2)28)27(26-19)14-22(29)25-18-11-7-8-12-21(18)31-15-17-9-5-4-6-10-17;2*1-3-2;1-4-2-3/h4-6,9-10,13,18,21H,3,7-8,11-12,14-15H2,1-2H3,(H,24,30)(H,25,29);3H2,1-2H3;3H,1H2,2H3;2H,1H3/t18?,21-;;;/m0.../s1.

What are the key properties of 5-acetyl-N-ethyl-1-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxamide;methyl formate;propane;prop-1-ene?

5-acetyl-N-ethyl-1-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxamide;methyl formate;propane;prop-1-ene has a molecular weight of 572.75 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetyl-N-ethyl-1-[2-oxo-2-[[(2S)-2-phenylmethoxycyclohexyl]amino]ethyl]pyrazole-3-carboxamide;methyl formate;propane;prop-1-ene is sourced from PubChem (CID 143225375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).