2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;bis(3-(2-fluorophenyl)-5-methyl-2-[[3-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);1-piperidin-4-ylpiperidine

C87H109ClF3N15 — CID 167575324

About 2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;bis(3-(2-fluorophenyl)-5-methyl-2-[[3-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);1-piperidin-4-ylpiperidine

2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;bis(3-(2-fluorophenyl)-5-methyl-2-[[3-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);1-piperidin-4-ylpiperidine (PubChem CID 167575324) has the molecular formula C87H109ClF3N15 and a molecular weight of 1457.38 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;bis(3-(2-fluorophenyl)-5-methyl-2-[[3-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);1-piperidin-4-ylpiperidine.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;bis(3-(2-fluorophenyl)-5-methyl-2-[[3-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);1-piperidin-4-ylpiperidine
• PubChem CID: 167575324
• Molecular Formula: C87H109ClF3N15
• Molecular Weight: 1457.38 g/mol
• Exact Mass: 1455.86
• IUPAC Name: 2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;bis(3-(2-fluorophenyl)-5-methyl-2-[[3-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);1-piperidin-4-ylpiperidine
• SMILES: C1CCN(C2CCNCC2)CC1.CN1Cc2nn(Cc3cccc(Cl)c3)c(-c3ccccc3F)c2C1.CN1Cc2nn(Cc3cccc(N4CCC(N5CCCCC5)CC4)c3)c(-c3ccccc3F)c2C1.CN1Cc2nn(Cc3cccc(N4CCC(N5CCCCC5)CC4)c3)c(-c3ccccc3F)c2C1
• InChI: InChI=1S/2C29H36FN5.C19H17ClFN3.C10H20N2/c2*1-32-20-26-28(21-32)31-35(29(26)25-10-3-4-11-27(25)30)19-22-8-7-9-24(18-22)34-16-12-23(13-17-34)33-14-5-2-6-15-33;1-23-11-16-18(12-23)22-24(10-13-5-4-6-14(20)9-13)19(16)15-7-2-3-8-17(15)21;1-2-8-12(9-3-1)10-4-6-11-7-5-10/h2*3-4,7-11,18,23H,2,5-6,12-17,19-21H2,1H3;2-9H,10-12H2,1H3;10-11H,1-9H2
• InChIKey: GLGWOABLXATKCS-UHFFFAOYSA-N
• XLogP: 15.84
• TPSA: 91.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1457.38
LogP ≤ 5	15.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;bis(3-(2-fluorophenyl)-5-methyl-2-[[3-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);1-piperidin-4-ylpiperidine?

The IUPAC name of 2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;bis(3-(2-fluorophenyl)-5-methyl-2-[[3-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);1-piperidin-4-ylpiperidine (CID 167575324) is 2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;bis(3-(2-fluorophenyl)-5-methyl-2-[[3-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);1-piperidin-4-ylpiperidine.

What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;bis(3-(2-fluorophenyl)-5-methyl-2-[[3-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);1-piperidin-4-ylpiperidine?

The canonical SMILES for 2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;bis(3-(2-fluorophenyl)-5-methyl-2-[[3-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);1-piperidin-4-ylpiperidine is C1CCN(C2CCNCC2)CC1.CN1Cc2nn(Cc3cccc(Cl)c3)c(-c3ccccc3F)c2C1.CN1Cc2nn(Cc3cccc(N4CCC(N5CCCCC5)CC4)c3)c(-c3ccccc3F)c2C1.CN1Cc2nn(Cc3cccc(N4CCC(N5CCCCC5)CC4)c3)c(-c3ccccc3F)c2C1.

What is the InChIKey of 2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;bis(3-(2-fluorophenyl)-5-methyl-2-[[3-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);1-piperidin-4-ylpiperidine?

The InChIKey is GLGWOABLXATKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H36FN5.C19H17ClFN3.C10H20N2/c2*1-32-20-26-28(21-32)31-35(29(26)25-10-3-4-11-27(25)30)19-22-8-7-9-24(18-22)34-16-12-23(13-17-34)33-14-5-2-6-15-33;1-23-11-16-18(12-23)22-24(10-13-5-4-6-14(20)9-13)19(16)15-7-2-3-8-17(15)21;1-2-8-12(9-3-1)10-4-6-11-7-5-10/h2*3-4,7-11,18,23H,2,5-6,12-17,19-21H2,1H3;2-9H,10-12H2,1H3;10-11H,1-9H2.

What are the key properties of 2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;bis(3-(2-fluorophenyl)-5-methyl-2-[[3-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);1-piperidin-4-ylpiperidine?

2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;bis(3-(2-fluorophenyl)-5-methyl-2-[[3-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);1-piperidin-4-ylpiperidine has a molecular weight of 1457.38 g/mol, XLogP of 15.84, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;bis(3-(2-fluorophenyl)-5-methyl-2-[[3-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);1-piperidin-4-ylpiperidine is sourced from PubChem (CID 167575324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).