ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(4-methylpyrazol-1-yl)pyrimidine-4-carboxylate

C24H23N5O4 — CID 140729023

About ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(4-methylpyrazol-1-yl)pyrimidine-4-carboxylate

ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(4-methylpyrazol-1-yl)pyrimidine-4-carboxylate (PubChem CID 140729023) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(4-methylpyrazol-1-yl)pyrimidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(4-methylpyrazol-1-yl)pyrimidine-4-carboxylate
• PubChem CID: 140729023
• Molecular Formula: C24H23N5O4
• Molecular Weight: 445.48 g/mol
• Exact Mass: 445.18
• IUPAC Name: ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(4-methylpyrazol-1-yl)pyrimidine-4-carboxylate
• SMILES: CCOC(=O)c1cc(-n2cc(C)cn2)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1
• InChI: InChI=1S/C24H23N5O4/c1-4-33-22(30)19-13-20(29-15-16(2)14-25-29)27-21(26-19)18-7-5-6-17(12-18)8-9-24(32)10-11-28(3)23(24)31/h5-7,12-15,32H,4,10-11H2,1-3H3/t24-/m0/s1
• InChIKey: ULZRAOCDXRBPLE-DEOSSOPVSA-N
• XLogP: 1.76
• TPSA: 110.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.48
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(4-methylpyrazol-1-yl)pyrimidine-4-carboxylate?

The IUPAC name of ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(4-methylpyrazol-1-yl)pyrimidine-4-carboxylate (CID 140729023) is ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(4-methylpyrazol-1-yl)pyrimidine-4-carboxylate.

What is the SMILES notation for ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(4-methylpyrazol-1-yl)pyrimidine-4-carboxylate?

The canonical SMILES for ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(4-methylpyrazol-1-yl)pyrimidine-4-carboxylate is CCOC(=O)c1cc(-n2cc(C)cn2)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)n1.

What is the InChIKey of ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(4-methylpyrazol-1-yl)pyrimidine-4-carboxylate?

The InChIKey is ULZRAOCDXRBPLE-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-4-33-22(30)19-13-20(29-15-16(2)14-25-29)27-21(26-19)18-7-5-6-17(12-18)8-9-24(32)10-11-28(3)23(24)31/h5-7,12-15,32H,4,10-11H2,1-3H3/t24-/m0/s1.

What are the key properties of ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(4-methylpyrazol-1-yl)pyrimidine-4-carboxylate?

ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(4-methylpyrazol-1-yl)pyrimidine-4-carboxylate has a molecular weight of 445.48 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-(4-methylpyrazol-1-yl)pyrimidine-4-carboxylate is sourced from PubChem (CID 140729023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).