4-(aminomethyl)benzonitrile;3-[1-(bromomethyl)cyclopropyl]sulfonyl-3-methyloxetane;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate;1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid

C66H82BrN13O17S3 — CID 158893252

About 4-(aminomethyl)benzonitrile;3-[1-(bromomethyl)cyclopropyl]sulfonyl-3-methyloxetane;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate;1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid

4-(aminomethyl)benzonitrile;3-[1-(bromomethyl)cyclopropyl]sulfonyl-3-methyloxetane;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate;1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid (PubChem CID 158893252) has the molecular formula C66H82BrN13O17S3 and a molecular weight of 1505.56 g/mol. Its IUPAC name is 4-(aminomethyl)benzonitrile;3-[1-(bromomethyl)cyclopropyl]sulfonyl-3-methyloxetane;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate;1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-(aminomethyl)benzonitrile;3-[1-(bromomethyl)cyclopropyl]sulfonyl-3-methyloxetane;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate;1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid
• PubChem CID: 158893252
• Molecular Formula: C66H82BrN13O17S3
• Molecular Weight: 1505.56 g/mol
• Exact Mass: 1503.43
• IUPAC Name: 4-(aminomethyl)benzonitrile;3-[1-(bromomethyl)cyclopropyl]sulfonyl-3-methyloxetane;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate;1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid
• SMILES: CC1(S(=O)(=O)C2(CBr)CC2)COC1.CCOC(=O)c1nn(C)c2c1CCNC2=O.Cn1nc(C(=O)NCc2ccc(C#N)cc2)c2c1C(=O)N(CC1(S(=O)(=O)C3(C)COC3)CC1)CC2.Cn1nc(C(=O)O)c2c1C(=O)N(CC1(S(=O)(=O)C3(C)COC3)CC1)CC2.N#Cc1ccc(CN)cc1
• InChI: InChI=1S/C24H27N5O5S.C16H21N3O6S.C10H13N3O3.C8H13BrO3S.C8H8N2/c1-23(14-34-15-23)35(32,33)24(8-9-24)13-29-10-7-18-19(27-28(2)20(18)22(29)31)21(30)26-12-17-5-3-16(11-25)4-6-17;1-15(8-25-9-15)26(23,24)16(4-5-16)7-19-6-3-10-11(14(21)22)17-18(2)12(10)13(19)20;1-3-16-10(15)7-6-4-5-11-9(14)8(6)13(2)12-7;1-7(5-12-6-7)13(10,11)8(4-9)2-3-8;9-5-7-1-2-8(6-10)4-3-7/h3-6H,7-10,12-15H2,1-2H3,(H,26,30);3-9H2,1-2H3,(H,21,22);3-5H2,1-2H3,(H,11,14);2-6H2,1H3;1-4H,5,9H2
• InChIKey: JEMRUVJXNIEYII-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 419.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1505.56
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)benzonitrile;3-[1-(bromomethyl)cyclopropyl]sulfonyl-3-methyloxetane;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate;1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid?

The IUPAC name of 4-(aminomethyl)benzonitrile;3-[1-(bromomethyl)cyclopropyl]sulfonyl-3-methyloxetane;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate;1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid (CID 158893252) is 4-(aminomethyl)benzonitrile;3-[1-(bromomethyl)cyclopropyl]sulfonyl-3-methyloxetane;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate;1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid.

What is the SMILES notation for 4-(aminomethyl)benzonitrile;3-[1-(bromomethyl)cyclopropyl]sulfonyl-3-methyloxetane;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate;1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid?

The canonical SMILES for 4-(aminomethyl)benzonitrile;3-[1-(bromomethyl)cyclopropyl]sulfonyl-3-methyloxetane;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate;1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid is CC1(S(=O)(=O)C2(CBr)CC2)COC1.CCOC(=O)c1nn(C)c2c1CCNC2=O.Cn1nc(C(=O)NCc2ccc(C#N)cc2)c2c1C(=O)N(CC1(S(=O)(=O)C3(C)COC3)CC1)CC2.Cn1nc(C(=O)O)c2c1C(=O)N(CC1(S(=O)(=O)C3(C)COC3)CC1)CC2.N#Cc1ccc(CN)cc1.

What is the InChIKey of 4-(aminomethyl)benzonitrile;3-[1-(bromomethyl)cyclopropyl]sulfonyl-3-methyloxetane;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate;1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid?

The InChIKey is JEMRUVJXNIEYII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5S.C16H21N3O6S.C10H13N3O3.C8H13BrO3S.C8H8N2/c1-23(14-34-15-23)35(32,33)24(8-9-24)13-29-10-7-18-19(27-28(2)20(18)22(29)31)21(30)26-12-17-5-3-16(11-25)4-6-17;1-15(8-25-9-15)26(23,24)16(4-5-16)7-19-6-3-10-11(14(21)22)17-18(2)12(10)13(19)20;1-3-16-10(15)7-6-4-5-11-9(14)8(6)13(2)12-7;1-7(5-12-6-7)13(10,11)8(4-9)2-3-8;9-5-7-1-2-8(6-10)4-3-7/h3-6H,7-10,12-15H2,1-2H3,(H,26,30);3-9H2,1-2H3,(H,21,22);3-5H2,1-2H3,(H,11,14);2-6H2,1H3;1-4H,5,9H2.

What are the key properties of 4-(aminomethyl)benzonitrile;3-[1-(bromomethyl)cyclopropyl]sulfonyl-3-methyloxetane;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate;1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid?

4-(aminomethyl)benzonitrile;3-[1-(bromomethyl)cyclopropyl]sulfonyl-3-methyloxetane;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate;1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid has a molecular weight of 1505.56 g/mol, XLogP of 2.83, 18 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)benzonitrile;3-[1-(bromomethyl)cyclopropyl]sulfonyl-3-methyloxetane;N-[(4-cyanophenyl)methyl]-1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxamide;ethyl 1-methyl-7-oxo-5,6-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylate;1-methyl-6-[[1-(3-methyloxetan-3-yl)sulfonylcyclopropyl]methyl]-7-oxo-4,5-dihydropyrazolo[5,4-c]pyridine-3-carboxylic acid is sourced from PubChem (CID 158893252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).