N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methyl-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide

C19H17N5O3S — CID 122508504

About N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methyl-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide

N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methyl-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide (PubChem CID 122508504) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methyl-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methyl-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide
• PubChem CID: 122508504
• Molecular Formula: C19H17N5O3S
• Molecular Weight: 395.44 g/mol
• Exact Mass: 395.11
• IUPAC Name: N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methyl-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide
• SMILES: Cc1nc2n[nH]c(C(=O)Nc3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)c2s1
• InChI: InChI=1S/C19H17N5O3S/c1-11-20-16-15(28-11)14(22-23-16)17(25)21-13-5-3-4-12(10-13)6-7-19(27)8-9-24(2)18(19)26/h3-5,10,27H,8-9H2,1-2H3,(H,21,25)(H,22,23)/t19-/m0/s1
• InChIKey: RCWGLVBNBHZHQF-IBGZPJMESA-N
• XLogP: 1.52
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.44
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methyl-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide?

The IUPAC name of N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methyl-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide (CID 122508504) is N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methyl-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide.

What is the SMILES notation for N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methyl-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide?

The canonical SMILES for N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methyl-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide is Cc1nc2n[nH]c(C(=O)Nc3cccc(C#C[C@]4(O)CCN(C)C4=O)c3)c2s1.

What is the InChIKey of N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methyl-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide?

The InChIKey is RCWGLVBNBHZHQF-IBGZPJMESA-N. The full InChI is InChI=1S/C19H17N5O3S/c1-11-20-16-15(28-11)14(22-23-16)17(25)21-13-5-3-4-12(10-13)6-7-19(27)8-9-24(2)18(19)26/h3-5,10,27H,8-9H2,1-2H3,(H,21,25)(H,22,23)/t19-/m0/s1.

What are the key properties of N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methyl-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide?

N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methyl-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide has a molecular weight of 395.44 g/mol, XLogP of 1.52, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methyl-2H-pyrazolo[3,4-d][1,3]thiazole-3-carboxamide is sourced from PubChem (CID 122508504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).