1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyrazole-3-carboxamide

C22H22N6O3 — CID 122508746

About 1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyrazole-3-carboxamide

1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyrazole-3-carboxamide (PubChem CID 122508746) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyrazole-3-carboxamide
• PubChem CID: 122508746
• Molecular Formula: C22H22N6O3
• Molecular Weight: 418.46 g/mol
• Exact Mass: 418.18
• IUPAC Name: 1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyrazole-3-carboxamide
• SMILES: CCN1CC[C@@](O)(C#Cc2cccc(-n3cc(-c4ccnn4C)c(C(N)=O)n3)c2)C1=O
• InChI: InChI=1S/C22H22N6O3/c1-3-27-12-10-22(31,21(27)30)9-7-15-5-4-6-16(13-15)28-14-17(19(25-28)20(23)29)18-8-11-24-26(18)2/h4-6,8,11,13-14,31H,3,10,12H2,1-2H3,(H2,23,29)/t22-/m0/s1
• InChIKey: GKJDJQPROZMGEZ-QFIPXVFZSA-N
• XLogP: 0.71
• TPSA: 119.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.46
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyrazole-3-carboxamide (CID 122508746) is 1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyrazole-3-carboxamide.

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

The canonical SMILES for 1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyrazole-3-carboxamide is CCN1CC[C@@](O)(C#Cc2cccc(-n3cc(-c4ccnn4C)c(C(N)=O)n3)c2)C1=O.

What is the InChIKey of 1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyrazole-3-carboxamide?

The InChIKey is GKJDJQPROZMGEZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-3-27-12-10-22(31,21(27)30)9-7-15-5-4-6-16(13-15)28-14-17(19(25-28)20(23)29)18-8-11-24-26(18)2/h4-6,8,11,13-14,31H,3,10,12H2,1-2H3,(H2,23,29)/t22-/m0/s1.

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

1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyrazole-3-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[(3R)-1-ethyl-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-(2-methylpyrazol-3-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 122508746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).