3a-benzyl-5-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one;[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]azanium;3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;(2R)-3-(4-chlorophenyl)-2-methylpropanoic acid;bis(dichloromethane);(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)methanediol;chloride

C85H100Cl8N10O9 — CID 162261108

About 3a-benzyl-5-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one;[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]azanium;3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;(2R)-3-(4-chlorophenyl)-2-methylpropanoic acid;bis(dichloromethane);(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)methanediol;chloride

3a-benzyl-5-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one;[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]azanium;3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;(2R)-3-(4-chlorophenyl)-2-methylpropanoic acid;bis(dichloromethane);(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)methanediol;chloride (PubChem CID 162261108) has the molecular formula C85H100Cl8N10O9 and a molecular weight of 1689.42 g/mol. Its IUPAC name is 3a-benzyl-5-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one;[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]azanium;3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;(2R)-3-(4-chlorophenyl)-2-methylpropanoic acid;bis(dichloromethane);(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)methanediol;chloride.

Molecular Properties

• Compound Name: 3a-benzyl-5-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one;[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]azanium;3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;(2R)-3-(4-chlorophenyl)-2-methylpropanoic acid;bis(dichloromethane);(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)methanediol;chloride
• PubChem CID: 162261108
• Molecular Formula: C85H100Cl8N10O9
• Molecular Weight: 1689.42 g/mol
• Exact Mass: 1684.52
• IUPAC Name: 3a-benzyl-5-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one;[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]azanium;3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;(2R)-3-(4-chlorophenyl)-2-methylpropanoic acid;bis(dichloromethane);(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)methanediol;chloride
• SMILES: CC1c2ccccc2CCC1C(O)O.CN1N=C2CCN(C(=O)C([NH3+])Cc3ccc(Cl)cc3)CC2(Cc2ccccc2)C1=O.CN1N=C2CCNCC2(Cc2ccccc2)C1=O.C[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC2=NN(C)C(=O)C2(Cc2ccccc2)C1.C[C@H](Cc1ccc(Cl)cc1)C(=O)O.ClCCl.ClCCl.[Cl-]
• InChI: InChI=1S/C24H26ClN3O2.C23H25ClN4O2.C14H17N3O.C12H16O2.C10H11ClO2.2CH2Cl2.ClH/c1-17(14-18-8-10-20(25)11-9-18)22(29)28-13-12-21-24(16-28,23(30)27(2)26-21)15-19-6-4-3-5-7-19;1-27-22(30)23(14-17-5-3-2-4-6-17)15-28(12-11-20(23)26-27)21(29)19(25)13-16-7-9-18(24)10-8-16;1-17-13(18)14(9-11-5-3-2-4-6-11)10-15-8-7-12(14)16-17;1-8-10-5-3-2-4-9(10)6-7-11(8)12(13)14;1-7(10(12)13)6-8-2-4-9(11)5-3-8;2*2-1-3;/h3-11,17H,12-16H2,1-2H3;2-10,19H,11-15,25H2,1H3;2-6,15H,7-10H2,1H3;2-5,8,11-14H,6-7H2,1H3;2-5,7H,6H2,1H3,(H,12,13);2*1H2;1H/t17-,24?;;;;7-;;;/m1...1.../s1
• InChIKey: YLIIXKCAWKEJDS-VLKWRKKGSA-N
• XLogP: 10.74
• TPSA: 256.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1689.42
LogP ≤ 5	10.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3a-benzyl-5-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one;[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]azanium;3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;(2R)-3-(4-chlorophenyl)-2-methylpropanoic acid;bis(dichloromethane);(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)methanediol;chloride?

The IUPAC name of 3a-benzyl-5-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one;[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]azanium;3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;(2R)-3-(4-chlorophenyl)-2-methylpropanoic acid;bis(dichloromethane);(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)methanediol;chloride (CID 162261108) is 3a-benzyl-5-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one;[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]azanium;3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;(2R)-3-(4-chlorophenyl)-2-methylpropanoic acid;bis(dichloromethane);(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)methanediol;chloride.

What is the SMILES notation for 3a-benzyl-5-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one;[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]azanium;3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;(2R)-3-(4-chlorophenyl)-2-methylpropanoic acid;bis(dichloromethane);(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)methanediol;chloride?

The canonical SMILES for 3a-benzyl-5-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one;[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]azanium;3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;(2R)-3-(4-chlorophenyl)-2-methylpropanoic acid;bis(dichloromethane);(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)methanediol;chloride is CC1c2ccccc2CCC1C(O)O.CN1N=C2CCN(C(=O)C([NH3+])Cc3ccc(Cl)cc3)CC2(Cc2ccccc2)C1=O.CN1N=C2CCNCC2(Cc2ccccc2)C1=O.C[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC2=NN(C)C(=O)C2(Cc2ccccc2)C1.C[C@H](Cc1ccc(Cl)cc1)C(=O)O.ClCCl.ClCCl.[Cl-].

What is the InChIKey of 3a-benzyl-5-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one;[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]azanium;3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;(2R)-3-(4-chlorophenyl)-2-methylpropanoic acid;bis(dichloromethane);(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)methanediol;chloride?

The InChIKey is YLIIXKCAWKEJDS-VLKWRKKGSA-N. The full InChI is InChI=1S/C24H26ClN3O2.C23H25ClN4O2.C14H17N3O.C12H16O2.C10H11ClO2.2CH2Cl2.ClH/c1-17(14-18-8-10-20(25)11-9-18)22(29)28-13-12-21-24(16-28,23(30)27(2)26-21)15-19-6-4-3-5-7-19;1-27-22(30)23(14-17-5-3-2-4-6-17)15-28(12-11-20(23)26-27)21(29)19(25)13-16-7-9-18(24)10-8-16;1-17-13(18)14(9-11-5-3-2-4-6-11)10-15-8-7-12(14)16-17;1-8-10-5-3-2-4-9(10)6-7-11(8)12(13)14;1-7(10(12)13)6-8-2-4-9(11)5-3-8;2*2-1-3;/h3-11,17H,12-16H2,1-2H3;2-10,19H,11-15,25H2,1H3;2-6,15H,7-10H2,1H3;2-5,8,11-14H,6-7H2,1H3;2-5,7H,6H2,1H3,(H,12,13);2*1H2;1H/t17-,24?;;;;7-;;;/m1...1.../s1.

What are the key properties of 3a-benzyl-5-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one;[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]azanium;3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;(2R)-3-(4-chlorophenyl)-2-methylpropanoic acid;bis(dichloromethane);(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)methanediol;chloride?

3a-benzyl-5-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one;[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]azanium;3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;(2R)-3-(4-chlorophenyl)-2-methylpropanoic acid;bis(dichloromethane);(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)methanediol;chloride has a molecular weight of 1689.42 g/mol, XLogP of 10.74, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3a-benzyl-5-[(2R)-3-(4-chlorophenyl)-2-methylpropanoyl]-2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-one;[1-(3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]azanium;3a-benzyl-2-methyl-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-3-one;(2R)-3-(4-chlorophenyl)-2-methylpropanoic acid;bis(dichloromethane);(1-methyl-1,2,3,4-tetrahydronaphthalen-2-yl)methanediol;chloride is sourced from PubChem (CID 162261108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).