ethyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide;methane

C46H57N9O7S2 — CID 144793106

About ethyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide;methane

ethyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide;methane (PubChem CID 144793106) has the molecular formula C46H57N9O7S2 and a molecular weight of 912.15 g/mol. Its IUPAC name is ethyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide;methane.

Molecular Properties

• Compound Name: ethyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide;methane
• PubChem CID: 144793106
• Molecular Formula: C46H57N9O7S2
• Molecular Weight: 912.15 g/mol
• Exact Mass: 911.38
• IUPAC Name: ethyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide;methane
• SMILES: C.CCOC(=O)c1nn(-c2cccc(C#CC(C)(O)CCN(C)C=O)c2)c2c1CN(SC)CC2.CSN1CCc2c(c(C(N)=O)nn2-c2cccc(C#CC3(O)CCN(C)C3=O)c2)C1
• InChI: InChI=1S/C24H30N4O4S.C21H23N5O3S.CH4/c1-5-32-23(30)22-20-16-27(33-4)13-10-21(20)28(25-22)19-8-6-7-18(15-19)9-11-24(2,31)12-14-26(3)17-29;1-24-11-9-21(29,20(24)28)8-6-14-4-3-5-15(12-14)26-17-7-10-25(30-2)13-16(17)18(23-26)19(22)27;/h6-8,15,17,31H,5,10,12-14,16H2,1-4H3;3-5,12,29H,7,9-11,13H2,1-2H3,(H2,22,27);1H4
• InChIKey: ZSTDWQJWZQWAMZ-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 192.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.15
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide;methane?

The IUPAC name of ethyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide;methane (CID 144793106) is ethyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide;methane.

What is the SMILES notation for ethyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide;methane?

The canonical SMILES for ethyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide;methane is C.CCOC(=O)c1nn(-c2cccc(C#CC(C)(O)CCN(C)C=O)c2)c2c1CN(SC)CC2.CSN1CCc2c(c(C(N)=O)nn2-c2cccc(C#CC3(O)CCN(C)C3=O)c2)C1.

What is the InChIKey of ethyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide;methane?

The InChIKey is ZSTDWQJWZQWAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S.C21H23N5O3S.CH4/c1-5-32-23(30)22-20-16-27(33-4)13-10-21(20)28(25-22)19-8-6-7-18(15-19)9-11-24(2,31)12-14-26(3)17-29;1-24-11-9-21(29,20(24)28)8-6-14-4-3-5-15(12-14)26-17-7-10-25(30-2)13-16(17)18(23-26)19(22)27;/h6-8,15,17,31H,5,10,12-14,16H2,1-4H3;3-5,12,29H,7,9-11,13H2,1-2H3,(H2,22,27);1H4.

What are the key properties of ethyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide;methane?

ethyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide;methane has a molecular weight of 912.15 g/mol, XLogP of 3.45, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-methylsulfanyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide;methane is sourced from PubChem (CID 144793106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).