ethyl 1-(3-bromophenyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane

C53H57BrN12O8 — CID 157242612

About ethyl 1-(3-bromophenyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane

ethyl 1-(3-bromophenyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane (PubChem CID 157242612) has the molecular formula C53H57BrN12O8 and a molecular weight of 1070.02 g/mol. Its IUPAC name is ethyl 1-(3-bromophenyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane.

Molecular Properties

• Compound Name: ethyl 1-(3-bromophenyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane
• PubChem CID: 157242612
• Molecular Formula: C53H57BrN12O8
• Molecular Weight: 1070.02 g/mol
• Exact Mass: 1068.36
• IUPAC Name: ethyl 1-(3-bromophenyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane
• SMILES: C.C#C[C@]1(O)CCN(C)C1=O.CCOC(=O)c1nn(-c2cccc(Br)c2)c2c1CN(c1ncccn1)CC2.CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2c1CN(c1ncccn1)CC2
• InChI: InChI=1S/C26H26N6O4.C19H18BrN5O2.C7H9NO2.CH4/c1-3-36-23(33)22-20-17-31(25-27-12-5-13-28-25)14-9-21(20)32(29-22)19-7-4-6-18(16-19)8-10-26(35)11-15-30(2)24(26)34;1-2-27-18(26)17-15-12-24(19-21-8-4-9-22-19)10-7-16(15)25(23-17)14-6-3-5-13(20)11-14;1-3-7(10)4-5-8(2)6(7)9;/h4-7,12-13,16,35H,3,9,11,14-15,17H2,1-2H3;3-6,8-9,11H,2,7,10,12H2,1H3;1,10H,4-5H2,2H3;1H4/t26-;;7-;/m0.0./s1
• InChIKey: AVJPZUOSJFFUIV-SUERHEEPSA-N
• XLogP: 4.36
• TPSA: 227.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1070.02
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromophenyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane?

The IUPAC name of ethyl 1-(3-bromophenyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane (CID 157242612) is ethyl 1-(3-bromophenyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane.

What is the SMILES notation for ethyl 1-(3-bromophenyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane?

The canonical SMILES for ethyl 1-(3-bromophenyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane is C.C#C[C@]1(O)CCN(C)C1=O.CCOC(=O)c1nn(-c2cccc(Br)c2)c2c1CN(c1ncccn1)CC2.CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2c1CN(c1ncccn1)CC2.

What is the InChIKey of ethyl 1-(3-bromophenyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane?

The InChIKey is AVJPZUOSJFFUIV-SUERHEEPSA-N. The full InChI is InChI=1S/C26H26N6O4.C19H18BrN5O2.C7H9NO2.CH4/c1-3-36-23(33)22-20-17-31(25-27-12-5-13-28-25)14-9-21(20)32(29-22)19-7-4-6-18(16-19)8-10-26(35)11-15-30(2)24(26)34;1-2-27-18(26)17-15-12-24(19-21-8-4-9-22-19)10-7-16(15)25(23-17)14-6-3-5-13(20)11-14;1-3-7(10)4-5-8(2)6(7)9;/h4-7,12-13,16,35H,3,9,11,14-15,17H2,1-2H3;3-6,8-9,11H,2,7,10,12H2,1H3;1,10H,4-5H2,2H3;1H4/t26-;;7-;/m0.0./s1.

What are the key properties of ethyl 1-(3-bromophenyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane?

ethyl 1-(3-bromophenyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane has a molecular weight of 1070.02 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(3-bromophenyl)-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;methane is sourced from PubChem (CID 157242612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).