2-[[3-chloro-5-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;2-[(3,5-dichlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole

C43H39Cl3F2N6O — CID 167568822

IUPAC2-[[3-chloro-5-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;2-[(3,5-dichlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole
SMILESCN1Cc2nn(Cc3cc(Cl)cc(C4=CCOCC4)c3)c(-c3ccccc3F)c2C1.CN1Cc2nn(Cc3cc(Cl)cc(Cl)c3)c(-c3ccccc3F)c2C1
InChIInChI=1S/C24H23ClFN3O.C19H16Cl2FN3/c1-28-14-21-23(15-28)27-29(24(21)20-4-2-3-5-22(20)26)13-16-10-18(12-19(25)11-16)17-6-8-30-9-7-17;1-24-10-16-18(11-24)23-25(9-12-6-13(20)8-14(21)7-12)19(16)15-4-2-3-5-17(15)22/h2-6,10-12H,7-9,13-15H2,1H3;2-8H,9-11H2,1H3
InChIKeyFPZBDEHOQDIGKS-UHFFFAOYSA-N
MW800.18 g/mol
LogP10.13
Rot. Bonds7

About 2-[[3-chloro-5-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;2-[(3,5-dichlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole

2-[[3-chloro-5-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;2-[(3,5-dichlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole (PubChem CID 167568822) has the molecular formula C43H39Cl3F2N6O and a molecular weight of 800.18 g/mol. Its IUPAC name is 2-[[3-chloro-5-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;2-[(3,5-dichlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole.

Molecular Properties

Compound Name2-[[3-chloro-5-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;2-[(3,5-dichlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole
PubChem CID167568822
Molecular FormulaC43H39Cl3F2N6O
Molecular Weight800.18 g/mol
Exact Mass798.22
IUPAC Name2-[[3-chloro-5-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;2-[(3,5-dichlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole
SMILESCN1Cc2nn(Cc3cc(Cl)cc(C4=CCOCC4)c3)c(-c3ccccc3F)c2C1.CN1Cc2nn(Cc3cc(Cl)cc(Cl)c3)c(-c3ccccc3F)c2C1
InChIInChI=1S/C24H23ClFN3O.C19H16Cl2FN3/c1-28-14-21-23(15-28)27-29(24(21)20-4-2-3-5-22(20)26)13-16-10-18(12-19(25)11-16)17-6-8-30-9-7-17;1-24-10-16-18(11-24)23-25(9-12-6-13(20)8-14(21)7-12)19(16)15-4-2-3-5-17(15)22/h2-6,10-12H,7-9,13-15H2,1H3;2-8H,9-11H2,1H3
InChIKeyFPZBDEHOQDIGKS-UHFFFAOYSA-N
XLogP10.13
TPSA51.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.18
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[3-chloro-5-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;2-[(3,5-dichlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;2-[(3,5-dichlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole?
The IUPAC name of 2-[[3-chloro-5-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;2-[(3,5-dichlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole (CID 167568822) is 2-[[3-chloro-5-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;2-[(3,5-dichlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole.
What is the SMILES notation for 2-[[3-chloro-5-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;2-[(3,5-dichlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole?
The canonical SMILES for 2-[[3-chloro-5-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;2-[(3,5-dichlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole is CN1Cc2nn(Cc3cc(Cl)cc(C4=CCOCC4)c3)c(-c3ccccc3F)c2C1.CN1Cc2nn(Cc3cc(Cl)cc(Cl)c3)c(-c3ccccc3F)c2C1.
What is the InChIKey of 2-[[3-chloro-5-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;2-[(3,5-dichlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole?
The InChIKey is FPZBDEHOQDIGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O.C19H16Cl2FN3/c1-28-14-21-23(15-28)27-29(24(21)20-4-2-3-5-22(20)26)13-16-10-18(12-19(25)11-16)17-6-8-30-9-7-17;1-24-10-16-18(11-24)23-25(9-12-6-13(20)8-14(21)7-12)19(16)15-4-2-3-5-17(15)22/h2-6,10-12H,7-9,13-15H2,1H3;2-8H,9-11H2,1H3.
What are the key properties of 2-[[3-chloro-5-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;2-[(3,5-dichlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole?
2-[[3-chloro-5-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;2-[(3,5-dichlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole has a molecular weight of 800.18 g/mol, XLogP of 10.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole;2-[(3,5-dichlorophenyl)methyl]-3-(2-fluorophenyl)-5-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole is sourced from PubChem (CID 167568822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).