4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride

C₄₄H₅₅ClF₂N₆O₅ — CID 159766821

About 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride

4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride (PubChem CID 159766821) has the molecular formula C₄₄H₅₅ClF₂N₆O₅ and a molecular weight of 821.41 g/mol. Its IUPAC name is 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride
• PubChem CID: 159766821
• Molecular Formula: C₄₄H₅₅ClF₂N₆O₅
• Molecular Weight: 821.41 g/mol
• Exact Mass: 820.39
• IUPAC Name: 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride
• SMILES: Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC1CCC(=O)CC1)C2.Cc1nn(Cc2ccc(F)cc2)c2c1CCNC2.Cl.O=C(O)CC1CCC(=O)CC1
• InChI: InChI=1S/C22H26FN3O2.C14H16FN3.C8H12O3.ClH/c1-15-20-10-11-25(22(28)12-16-4-8-19(27)9-5-16)14-21(20)26(24-15)13-17-2-6-18(23)7-3-17;1-10-13-6-7-16-8-14(13)18(17-10)9-11-2-4-12(15)5-3-11;9-7-3-1-6(2-4-7)5-8(10)11;/h2-3,6-7,16H,4-5,8-14H2,1H3;2-5,16H,6-9H2,1H3;6H,1-5H2,(H,10,11);1H
• InChIKey: HUHPULBHNVJOGX-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 139.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.41
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride?

The IUPAC name of 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride (CID 159766821) is 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride.

What is the SMILES notation for 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride?

The canonical SMILES for 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride is Cc1nn(Cc2ccc(F)cc2)c2c1CCN(C(=O)CC1CCC(=O)CC1)C2.Cc1nn(Cc2ccc(F)cc2)c2c1CCNC2.Cl.O=C(O)CC1CCC(=O)CC1.

What is the InChIKey of 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride?

The InChIKey is HUHPULBHNVJOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2.C14H16FN3.C8H12O3.ClH/c1-15-20-10-11-25(22(28)12-16-4-8-19(27)9-5-16)14-21(20)26(24-15)13-17-2-6-18(23)7-3-17;1-10-13-6-7-16-8-14(13)18(17-10)9-11-2-4-12(15)5-3-11;9-7-3-1-6(2-4-7)5-8(10)11;/h2-3,6-7,16H,4-5,8-14H2,1H3;2-5,16H,6-9H2,1H3;6H,1-5H2,(H,10,11);1H.

What are the key properties of 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride?

4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride has a molecular weight of 821.41 g/mol, XLogP of 7.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[1-[(4-fluorophenyl)methyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-2-oxoethyl]cyclohexan-1-one;1-[(4-fluorophenyl)methyl]-3-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine;2-(4-oxocyclohexyl)acetic acid;hydrochloride is sourced from PubChem (CID 159766821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159766821 — identifiers, structure, computed properties (public domain)

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