2-(1H-benzimidazol-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-imidazo[4,5-b]pyridin-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C93H70F13N23O6 — CID 167700729

About 2-(1H-benzimidazol-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-imidazo[4,5-b]pyridin-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-imidazo[4,5-b]pyridin-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 167700729) has the molecular formula C93H70F13N23O6 and a molecular weight of 1852.71 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-imidazo[4,5-b]pyridin-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-imidazo[4,5-b]pyridin-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
• PubChem CID: 167700729
• Molecular Formula: C93H70F13N23O6
• Molecular Weight: 1852.71 g/mol
• Exact Mass: 1851.57
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-imidazo[4,5-b]pyridin-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
• SMILES: Cc1ccn(CCc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)n1.Cc1ccn(CCc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ncccc4[nH]3)c2=O)n1.O=c1c(CCc2ccc(F)cc2)c(-c2ccc(C(F)(F)F)cn2)[nH]n1-c1nc2ncccc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(-c2ccc3c(c2)OC(F)(F)O3)[nH]n1-c1nc2ccccc2[nH]1
• InChI: InChI=1S/C25H17F3N4O3.C23H16F4N6O.C23H19F3N6O.C22H18F3N7O/c26-16-9-5-14(6-10-16)7-11-17-22(15-8-12-20-21(13-15)35-25(27,28)34-20)31-32(23(17)33)24-29-18-3-1-2-4-19(18)30-24;24-15-7-3-13(4-8-15)5-9-16-19(17-10-6-14(12-29-17)23(25,26)27)32-33(21(16)34)22-30-18-2-1-11-28-20(18)31-22;1-14-10-12-31(29-14)13-11-17-20(15-6-8-16(9-7-15)23(24,25)26)30-32(21(17)33)22-27-18-4-2-3-5-19(18)28-22;1-13-8-11-31(29-13)12-9-16-18(14-4-6-15(7-5-14)22(23,24)25)30-32(20(16)33)21-27-17-3-2-10-26-19(17)28-21/h1-6,8-10,12-13,31H,7,11H2,(H,29,30);1-4,6-8,10-12,32H,5,9H2,(H,28,30,31);2-10,12,30H,11,13H2,1H3,(H,27,28);2-8,10-11,30H,9,12H2,1H3,(H,26,27,28)
• InChIKey: KXKKKDQDIYRFNR-UHFFFAOYSA-N
• XLogP: 17.74
• TPSA: 358.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1852.71
LogP ≤ 5	17.74
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-imidazo[4,5-b]pyridin-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-imidazo[4,5-b]pyridin-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 167700729) is 2-(1H-benzimidazol-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-imidazo[4,5-b]pyridin-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-imidazo[4,5-b]pyridin-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-imidazo[4,5-b]pyridin-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is Cc1ccn(CCc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)n1.Cc1ccn(CCc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ncccc4[nH]3)c2=O)n1.O=c1c(CCc2ccc(F)cc2)c(-c2ccc(C(F)(F)F)cn2)[nH]n1-c1nc2ncccc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(-c2ccc3c(c2)OC(F)(F)O3)[nH]n1-c1nc2ccccc2[nH]1.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-imidazo[4,5-b]pyridin-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?

The InChIKey is KXKKKDQDIYRFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N4O3.C23H16F4N6O.C23H19F3N6O.C22H18F3N7O/c26-16-9-5-14(6-10-16)7-11-17-22(15-8-12-20-21(13-15)35-25(27,28)34-20)31-32(23(17)33)24-29-18-3-1-2-4-19(18)30-24;24-15-7-3-13(4-8-15)5-9-16-19(17-10-6-14(12-29-17)23(25,26)27)32-33(21(16)34)22-30-18-2-1-11-28-20(18)31-22;1-14-10-12-31(29-14)13-11-17-20(15-6-8-16(9-7-15)23(24,25)26)30-32(21(17)33)22-27-18-4-2-3-5-19(18)28-22;1-13-8-11-31(29-13)12-9-16-18(14-4-6-15(7-5-14)22(23,24)25)30-32(20(16)33)21-27-17-3-2-10-26-19(17)28-21/h1-6,8-10,12-13,31H,7,11H2,(H,29,30);1-4,6-8,10-12,32H,5,9H2,(H,28,30,31);2-10,12,30H,11,13H2,1H3,(H,27,28);2-8,10-11,30H,9,12H2,1H3,(H,26,27,28).

What are the key properties of 2-(1H-benzimidazol-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-imidazo[4,5-b]pyridin-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?

2-(1H-benzimidazol-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-imidazo[4,5-b]pyridin-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 1852.71 g/mol, XLogP of 17.74, 20 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-imidazo[4,5-b]pyridin-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 167700729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).