(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one

C₁₇H₂₂N₄O₂ — CID 129005139

About (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one

(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one (PubChem CID 129005139) has the molecular formula C₁₇H₂₂N₄O₂ and a molecular weight of 314.39 g/mol. Its IUPAC name is (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one
• PubChem CID: 129005139
• Molecular Formula: C₁₇H₂₂N₄O₂
• Molecular Weight: 314.39 g/mol
• Exact Mass: 314.17
• IUPAC Name: (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one
• SMILES: Cc1c([C@H]2[C@H](NC/C=C/c3ccco3)CC(=O)N2C)cnn1C
• InChI: InChI=1S/C17H22N4O2/c1-12-14(11-19-21(12)3)17-15(10-16(22)20(17)2)18-8-4-6-13-7-5-9-23-13/h4-7,9,11,15,17-18H,8,10H2,1-3H3/b6-4+/t15-,17+/m1/s1
• InChIKey: KOGBKFRRPGXKMA-UXILZDJPSA-N
• XLogP: 1.90
• TPSA: 63.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	314.39
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one?

The IUPAC name of (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one (CID 129005139) is (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one.

What is the SMILES notation for (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one?

The canonical SMILES for (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one is Cc1c([C@H]2[C@H](NC/C=C/c3ccco3)CC(=O)N2C)cnn1C.

What is the InChIKey of (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one?

The InChIKey is KOGBKFRRPGXKMA-UXILZDJPSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-12-14(11-19-21(12)3)17-15(10-16(22)20(17)2)18-8-4-6-13-7-5-9-23-13/h4-7,9,11,15,17-18H,8,10H2,1-3H3/b6-4+/t15-,17+/m1/s1.

What are the key properties of (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one?

(4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one has a molecular weight of 314.39 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-5-(1,5-dimethylpyrazol-4-yl)-4-[[(E)-3-(furan-2-yl)prop-2-enyl]amino]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 129005139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129005139 — identifiers, structure, computed properties (public domain)

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