[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate

C31H28N6O4 — CID 4668868

About [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate (PubChem CID 4668868) has the molecular formula C31H28N6O4 and a molecular weight of 548.60 g/mol. Its IUPAC name is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
• PubChem CID: 4668868
• Molecular Formula: C31H28N6O4
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.22
• IUPAC Name: [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate
• SMILES: Cc1c(NC(=O)C(C)OC(=O)C=Cc2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C31H28N6O4/c1-21-28(31(40)37(35(21)3)26-14-8-5-9-15-26)33-30(39)22(2)41-27(38)17-16-24-20-36(25-12-6-4-7-13-25)34-29(24)23-11-10-18-32-19-23/h4-20,22H,1-3H3,(H,33,39)
• InChIKey: OVBSQLLDZWYNFC-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 113.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.60
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate?

The IUPAC name of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate (CID 4668868) is [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate.

What is the SMILES notation for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate?

The canonical SMILES for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate is Cc1c(NC(=O)C(C)OC(=O)C=Cc2cn(-c3ccccc3)nc2-c2cccnc2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate?

The InChIKey is OVBSQLLDZWYNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O4/c1-21-28(31(40)37(35(21)3)26-14-8-5-9-15-26)33-30(39)22(2)41-27(38)17-16-24-20-36(25-12-6-4-7-13-25)34-29(24)23-11-10-18-32-19-23/h4-20,22H,1-3H3,(H,33,39).

What are the key properties of [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate?

[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate has a molecular weight of 548.60 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxopropan-2-yl] 3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 4668868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).