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

C72H85ClF3N15 — CID 167532765

IUPAC2-[(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
SMILESCN1CCN(c2cccc(Cn3nc4c(c3-c3ccccc3F)CN(C)C4)c2)CC1.CN1CCN(c2cccc(Cn3nc4c(c3-c3ccccc3F)CN(C)C4)c2)CC1.CN1CCNCC1.CN1Cc2nn(Cc3cccc(Cl)c3)c(-c3ccccc3F)c2C1
InChIInChI=1S/2C24H28FN5.C19H17ClFN3.C5H12N2/c2*1-27-10-12-29(13-11-27)19-7-5-6-18(14-19)15-30-24(20-8-3-4-9-22(20)25)21-16-28(2)17-23(21)26-30;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;1-7-4-2-6-3-5-7/h2*3-9,14H,10-13,15-17H2,1-2H3;2-9H,10-12H2,1H3;6H,2-5H2,1H3
InChIKeyAESSEMSILWWCNV-UHFFFAOYSA-N
MW1253.02 g/mol
LogP10.73
Rot. Bonds11

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-methylpiperazin-1-yl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);1-methylpiperazine

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 (PubChem CID 167532765) has the molecular formula C72H85ClF3N15 and a molecular weight of 1253.02 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-methylpiperazin-1-yl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);1-methylpiperazine.

Molecular Properties

Compound Name2-[(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
PubChem CID167532765
Molecular FormulaC72H85ClF3N15
Molecular Weight1253.02 g/mol
Exact Mass1251.68
IUPAC Name2-[(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
SMILESCN1CCN(c2cccc(Cn3nc4c(c3-c3ccccc3F)CN(C)C4)c2)CC1.CN1CCN(c2cccc(Cn3nc4c(c3-c3ccccc3F)CN(C)C4)c2)CC1.CN1CCNCC1.CN1Cc2nn(Cc3cccc(Cl)c3)c(-c3ccccc3F)c2C1
InChIInChI=1S/2C24H28FN5.C19H17ClFN3.C5H12N2/c2*1-27-10-12-29(13-11-27)19-7-5-6-18(14-19)15-30-24(20-8-3-4-9-22(20)25)21-16-28(2)17-23(21)26-30;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;1-7-4-2-6-3-5-7/h2*3-9,14H,10-13,15-17H2,1-2H3;2-9H,10-12H2,1H3;6H,2-5H2,1H3
InChIKeyAESSEMSILWWCNV-UHFFFAOYSA-N
XLogP10.73
TPSA91.41 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001253.02
LogP ≤ 510.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 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 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-[(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
bis(N-[3-[[[(4-amino-1-methyl-2,5-dihydropyrrol-3-yl)-(2-fluorophenyl)methylidene]amino]methyl]phenyl]-2-chloro-6-methylpyridin-3-amine);2-chloro-6-methylpyridin-3-amine;4-[C-(2-fluorophenyl)-N-[(3-iodophenyl)methyl]carbonimidoyl]-1-methyl-2,5-dihydropyrrol-3-amine;3-[[3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]aniline;methane
CID 167598869
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

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-methylpiperazin-1-yl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);1-methylpiperazine?
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-methylpiperazin-1-yl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);1-methylpiperazine (CID 167532765) 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-methylpiperazin-1-yl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);1-methylpiperazine.
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-methylpiperazin-1-yl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);1-methylpiperazine?
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-methylpiperazin-1-yl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);1-methylpiperazine is CN1CCN(c2cccc(Cn3nc4c(c3-c3ccccc3F)CN(C)C4)c2)CC1.CN1CCN(c2cccc(Cn3nc4c(c3-c3ccccc3F)CN(C)C4)c2)CC1.CN1CCNCC1.CN1Cc2nn(Cc3cccc(Cl)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-methylpiperazin-1-yl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);1-methylpiperazine?
The InChIKey is AESSEMSILWWCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H28FN5.C19H17ClFN3.C5H12N2/c2*1-27-10-12-29(13-11-27)19-7-5-6-18(14-19)15-30-24(20-8-3-4-9-22(20)25)21-16-28(2)17-23(21)26-30;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;1-7-4-2-6-3-5-7/h2*3-9,14H,10-13,15-17H2,1-2H3;2-9H,10-12H2,1H3;6H,2-5H2,1H3.
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-methylpiperazin-1-yl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);1-methylpiperazine?
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 has a molecular weight of 1253.02 g/mol, XLogP of 10.73, 11 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-methylpiperazin-1-yl)phenyl]methyl]-4,6-dihydropyrrolo[3,4-c]pyrazole);1-methylpiperazine is sourced from PubChem (CID 167532765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).