N-[(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-en-2-yl]-4-methoxybenzamide

C31H30N4O4 — CID 41042761

About N-[(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-en-2-yl]-4-methoxybenzamide

N-[(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-en-2-yl]-4-methoxybenzamide (PubChem CID 41042761) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is N-[(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-en-2-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-en-2-yl]-4-methoxybenzamide
• PubChem CID: 41042761
• Molecular Formula: C31H30N4O4
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.23
• IUPAC Name: N-[(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-en-2-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)N/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)NC[C@@H]2CCCO2)cc1
• InChI: InChI=1S/C31H30N4O4/c1-38-26-16-14-23(15-17-26)30(36)33-28(31(37)32-20-27-13-8-18-39-27)19-24-21-35(25-11-6-3-7-12-25)34-29(24)22-9-4-2-5-10-22/h2-7,9-12,14-17,19,21,27H,8,13,18,20H2,1H3,(H,32,37)(H,33,36)/b28-19-/t27-/m0/s1
• InChIKey: KGDJCLIXFPGXAN-QWJUGSESSA-N
• XLogP: 4.61
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-en-2-yl]-4-methoxybenzamide?

The IUPAC name of N-[(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-en-2-yl]-4-methoxybenzamide (CID 41042761) is N-[(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-en-2-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-en-2-yl]-4-methoxybenzamide?

The canonical SMILES for N-[(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-en-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)N/C(=C\c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)NC[C@@H]2CCCO2)cc1.

What is the InChIKey of N-[(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-en-2-yl]-4-methoxybenzamide?

The InChIKey is KGDJCLIXFPGXAN-QWJUGSESSA-N. The full InChI is InChI=1S/C31H30N4O4/c1-38-26-16-14-23(15-17-26)30(36)33-28(31(37)32-20-27-13-8-18-39-27)19-24-21-35(25-11-6-3-7-12-25)34-29(24)22-9-4-2-5-10-22/h2-7,9-12,14-17,19,21,27H,8,13,18,20H2,1H3,(H,32,37)(H,33,36)/b28-19-/t27-/m0/s1.

What are the key properties of N-[(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-en-2-yl]-4-methoxybenzamide?

N-[(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-en-2-yl]-4-methoxybenzamide has a molecular weight of 522.61 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(1,3-diphenylpyrazol-4-yl)-3-oxo-3-[[(2S)-oxolan-2-yl]methylamino]prop-1-en-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 41042761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).