2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;cyclopentane;bis(3-(2-fluorophenyl)-5-methyl-2-[(3-pyrrolidin-1-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole)

C70H77ClF3N11 — CID 167616512

IUPAC2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;cyclopentane;bis(3-(2-fluorophenyl)-5-methyl-2-[(3-pyrrolidin-1-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole)
SMILESC1CCCC1.CN1Cc2nn(Cc3cccc(Cl)c3)c(-c3ccccc3F)c2C1.CN1Cc2nn(Cc3cccc(N4CCCC4)c3)c(-c3ccccc3F)c2C1.CN1Cc2nn(Cc3cccc(N4CCCC4)c3)c(-c3ccccc3F)c2C1
InChIInChI=1S/2C23H25FN4.C19H17ClFN3.C5H10/c2*1-26-15-20-22(16-26)25-28(23(20)19-9-2-3-10-21(19)24)14-17-7-6-8-18(13-17)27-11-4-5-12-27;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;1-2-4-5-3-1/h2*2-3,6-10,13H,4-5,11-12,14-16H2,1H3;2-9H,10-12H2,1H3;1-5H2
InChIKeyLUZPTUKPCWMQHM-UHFFFAOYSA-N
MW1164.91 g/mol
LogP14.85
Rot. Bonds11

About 2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;cyclopentane;bis(3-(2-fluorophenyl)-5-methyl-2-[(3-pyrrolidin-1-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole)

2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;cyclopentane;bis(3-(2-fluorophenyl)-5-methyl-2-[(3-pyrrolidin-1-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole) (PubChem CID 167616512) has the molecular formula C70H77ClF3N11 and a molecular weight of 1164.91 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;cyclopentane;bis(3-(2-fluorophenyl)-5-methyl-2-[(3-pyrrolidin-1-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole).

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;cyclopentane;bis(3-(2-fluorophenyl)-5-methyl-2-[(3-pyrrolidin-1-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole)
PubChem CID167616512
Molecular FormulaC70H77ClF3N11
Molecular Weight1164.91 g/mol
Exact Mass1163.60
IUPAC Name2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;cyclopentane;bis(3-(2-fluorophenyl)-5-methyl-2-[(3-pyrrolidin-1-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole)
SMILESC1CCCC1.CN1Cc2nn(Cc3cccc(Cl)c3)c(-c3ccccc3F)c2C1.CN1Cc2nn(Cc3cccc(N4CCCC4)c3)c(-c3ccccc3F)c2C1.CN1Cc2nn(Cc3cccc(N4CCCC4)c3)c(-c3ccccc3F)c2C1
InChIInChI=1S/2C23H25FN4.C19H17ClFN3.C5H10/c2*1-26-15-20-22(16-26)25-28(23(20)19-9-2-3-10-21(19)24)14-17-7-6-8-18(13-17)27-11-4-5-12-27;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;1-2-4-5-3-1/h2*2-3,6-10,13H,4-5,11-12,14-16H2,1H3;2-9H,10-12H2,1H3;1-5H2
InChIKeyLUZPTUKPCWMQHM-UHFFFAOYSA-N
XLogP14.85
TPSA69.66 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001164.91
LogP ≤ 514.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;cyclopentane;bis(3-(2-fluorophenyl)-5-methyl-2-[(3-pyrrolidin-1-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole) with MolForge

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Related Compounds

2-(3-chloro-4-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;2-(2,4-difluoro-5-methylphenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;2-(2,5-difluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;3-methyl-2-(2,3,4-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;3-methyl-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
CID 159712019
2-(2,4-difluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;ethane;bis(2-(4-fluoro-3-methylphenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);2-(4-fluorophenyl)-3-methyl-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole;hexakis(3-methyl-2-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole);3-methyl-2-(2,4,5-trifluorophenyl)-5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole
CID 161227128
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-methylpiperazin-1-yl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);1-methylpiperazine
CID 167532765
2-[(3-Chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;bis(3-(2-fluorophenyl)-5-methyl-2-[(3-piperidin-1-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);piperidine
CID 167560972
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

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;cyclopentane;bis(3-(2-fluorophenyl)-5-methyl-2-[(3-pyrrolidin-1-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole)?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;cyclopentane;bis(3-(2-fluorophenyl)-5-methyl-2-[(3-pyrrolidin-1-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole) (CID 167616512) is 2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;cyclopentane;bis(3-(2-fluorophenyl)-5-methyl-2-[(3-pyrrolidin-1-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole).
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;cyclopentane;bis(3-(2-fluorophenyl)-5-methyl-2-[(3-pyrrolidin-1-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole)?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;cyclopentane;bis(3-(2-fluorophenyl)-5-methyl-2-[(3-pyrrolidin-1-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole) is C1CCCC1.CN1Cc2nn(Cc3cccc(Cl)c3)c(-c3ccccc3F)c2C1.CN1Cc2nn(Cc3cccc(N4CCCC4)c3)c(-c3ccccc3F)c2C1.CN1Cc2nn(Cc3cccc(N4CCCC4)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;cyclopentane;bis(3-(2-fluorophenyl)-5-methyl-2-[(3-pyrrolidin-1-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole)?
The InChIKey is LUZPTUKPCWMQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H25FN4.C19H17ClFN3.C5H10/c2*1-26-15-20-22(16-26)25-28(23(20)19-9-2-3-10-21(19)24)14-17-7-6-8-18(13-17)27-11-4-5-12-27;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;1-2-4-5-3-1/h2*2-3,6-10,13H,4-5,11-12,14-16H2,1H3;2-9H,10-12H2,1H3;1-5H2.
What are the key properties of 2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;cyclopentane;bis(3-(2-fluorophenyl)-5-methyl-2-[(3-pyrrolidin-1-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole)?
2-[(3-chlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;cyclopentane;bis(3-(2-fluorophenyl)-5-methyl-2-[(3-pyrrolidin-1-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole) has a molecular weight of 1164.91 g/mol, XLogP of 14.85, 11 rotatable bonds, 0 hydrogen bond donors, and 11 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;cyclopentane;bis(3-(2-fluorophenyl)-5-methyl-2-[(3-pyrrolidin-1-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole) is sourced from PubChem (CID 167616512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).