methyl 6-chloro-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-cyano-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate

C47H42ClN9O8 — CID 157350508

About methyl 6-chloro-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-cyano-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate

methyl 6-chloro-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-cyano-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 157350508) has the molecular formula C47H42ClN9O8 and a molecular weight of 896.36 g/mol. Its IUPAC name is methyl 6-chloro-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-cyano-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 6-chloro-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-cyano-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate
• PubChem CID: 157350508
• Molecular Formula: C47H42ClN9O8
• Molecular Weight: 896.36 g/mol
• Exact Mass: 895.28
• IUPAC Name: methyl 6-chloro-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-cyano-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate
• SMILES: CCc1nc(C#N)cc2c1c(C(=O)OC)nn2-c1cccc(C#C[C@]2(O)CCN(C)C2=O)c1.CCc1nc(Cl)cc2c1c(C(=O)OC)nn2-c1cccc(C#C[C@]2(O)CCN(C)C2=O)c1
• InChI: InChI=1S/C24H21N5O4.C23H21ClN4O4/c1-4-18-20-19(13-16(14-25)26-18)29(27-21(20)22(30)33-3)17-7-5-6-15(12-17)8-9-24(32)10-11-28(2)23(24)31;1-4-16-19-17(13-18(24)25-16)28(26-20(19)21(29)32-3)15-7-5-6-14(12-15)8-9-23(31)10-11-27(2)22(23)30/h5-7,12-13,32H,4,10-11H2,1-3H3;5-7,12-13,31H,4,10-11H2,1-3H3/t24-;23-/m00/s1
• InChIKey: BHLYFEQFYRXKLD-MQBFFKNVSA-N
• XLogP: 3.95
• TPSA: 218.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.36
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-cyano-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate?

The IUPAC name of methyl 6-chloro-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-cyano-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate (CID 157350508) is methyl 6-chloro-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-cyano-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate.

What is the SMILES notation for methyl 6-chloro-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-cyano-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate?

The canonical SMILES for methyl 6-chloro-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-cyano-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate is CCc1nc(C#N)cc2c1c(C(=O)OC)nn2-c1cccc(C#C[C@]2(O)CCN(C)C2=O)c1.CCc1nc(Cl)cc2c1c(C(=O)OC)nn2-c1cccc(C#C[C@]2(O)CCN(C)C2=O)c1.

What is the InChIKey of methyl 6-chloro-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-cyano-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate?

The InChIKey is BHLYFEQFYRXKLD-MQBFFKNVSA-N. The full InChI is InChI=1S/C24H21N5O4.C23H21ClN4O4/c1-4-18-20-19(13-16(14-25)26-18)29(27-21(20)22(30)33-3)17-7-5-6-15(12-17)8-9-24(32)10-11-28(2)23(24)31;1-4-16-19-17(13-18(24)25-16)28(26-20(19)21(29)32-3)15-7-5-6-14(12-15)8-9-23(31)10-11-27(2)22(23)30/h5-7,12-13,32H,4,10-11H2,1-3H3;5-7,12-13,31H,4,10-11H2,1-3H3/t24-;23-/m00/s1.

What are the key properties of methyl 6-chloro-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-cyano-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate?

methyl 6-chloro-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-cyano-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 896.36 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-chloro-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate;methyl 6-cyano-4-ethyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 157350508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).