tert-butyl 3-carbamoyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;methane

C46H54N10O8 — CID 161130275

About tert-butyl 3-carbamoyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;methane

tert-butyl 3-carbamoyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;methane (PubChem CID 161130275) has the molecular formula C46H54N10O8 and a molecular weight of 875.00 g/mol. Its IUPAC name is tert-butyl 3-carbamoyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;methane.

Molecular Properties

• Compound Name: tert-butyl 3-carbamoyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;methane
• PubChem CID: 161130275
• Molecular Formula: C46H54N10O8
• Molecular Weight: 875.00 g/mol
• Exact Mass: 874.41
• IUPAC Name: tert-butyl 3-carbamoyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;methane
• SMILES: C.CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4c3CCN(C(=O)OC(C)(C)C)C4)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4c3CCNC4)c2)C1=O
• InChI: InChI=1S/C25H29N5O5.C20H21N5O3.CH4/c1-24(2,3)35-23(33)29-12-9-19-18(15-29)20(21(26)31)27-30(19)17-7-5-6-16(14-17)8-10-25(34)11-13-28(4)22(25)32;1-24-10-8-20(28,19(24)27)7-5-13-3-2-4-14(11-13)25-16-6-9-22-12-15(16)17(23-25)18(21)26;/h5-7,14,34H,9,11-13,15H2,1-4H3,(H2,26,31);2-4,11,22,28H,6,8-10,12H2,1H3,(H2,21,26);1H4/t25-;20-;/m00./s1
• InChIKey: UMBXTLMWXMHGEL-AEDASDHPSA-N
• XLogP: 1.41
• TPSA: 244.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.00
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-carbamoyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;methane?

The IUPAC name of tert-butyl 3-carbamoyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;methane (CID 161130275) is tert-butyl 3-carbamoyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;methane.

What is the SMILES notation for tert-butyl 3-carbamoyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;methane?

The canonical SMILES for tert-butyl 3-carbamoyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;methane is C.CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4c3CCN(C(=O)OC(C)(C)C)C4)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4c3CCNC4)c2)C1=O.

What is the InChIKey of tert-butyl 3-carbamoyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;methane?

The InChIKey is UMBXTLMWXMHGEL-AEDASDHPSA-N. The full InChI is InChI=1S/C25H29N5O5.C20H21N5O3.CH4/c1-24(2,3)35-23(33)29-12-9-19-18(15-29)20(21(26)31)27-30(19)17-7-5-6-16(14-17)8-10-25(34)11-13-28(4)22(25)32;1-24-10-8-20(28,19(24)27)7-5-13-3-2-4-14(11-13)25-16-6-9-22-12-15(16)17(23-25)18(21)26;/h5-7,14,34H,9,11-13,15H2,1-4H3,(H2,26,31);2-4,11,22,28H,6,8-10,12H2,1H3,(H2,21,26);1H4/t25-;20-;/m00./s1.

What are the key properties of tert-butyl 3-carbamoyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;methane?

tert-butyl 3-carbamoyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;methane has a molecular weight of 875.00 g/mol, XLogP of 1.41, 4 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-carbamoyl-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;methane is sourced from PubChem (CID 161130275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).