2-(1H-benzimidazol-2-yl)-4-(cyclopentylmethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-hydroxypropan-2-yl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate

C95H94F10N18O8 — CID 167625988

About 2-(1H-benzimidazol-2-yl)-4-(cyclopentylmethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-hydroxypropan-2-yl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate

2-(1H-benzimidazol-2-yl)-4-(cyclopentylmethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-hydroxypropan-2-yl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate (PubChem CID 167625988) has the molecular formula C95H94F10N18O8 and a molecular weight of 1805.89 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-(cyclopentylmethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-hydroxypropan-2-yl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-(1H-benzimidazol-2-yl)-4-(cyclopentylmethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-hydroxypropan-2-yl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 167625988
• Molecular Formula: C95H94F10N18O8
• Molecular Weight: 1805.89 g/mol
• Exact Mass: 1804.73
• IUPAC Name: 2-(1H-benzimidazol-2-yl)-4-(cyclopentylmethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-hydroxypropan-2-yl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
• SMILES: CC(C)(O)OC(=O)N1CCC(CCc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.COCc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1.O=c1c(CC2CCCC2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1nc2ccccc2[nH]1.O=c1c(CCC2CCNCC2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1nc2ccccc2[nH]1
• InChI: InChI=1S/C28H30F3N5O4.C24H24F3N5O.C23H21F3N4O.C20H19FN4O2/c1-27(2,39)40-26(38)35-15-13-17(14-16-35)7-12-20-23(18-8-10-19(11-9-18)28(29,30)31)34-36(24(20)37)25-32-21-5-3-4-6-22(21)33-25;25-24(26,27)17-8-6-16(7-9-17)21-18(10-5-15-11-13-28-14-12-15)22(33)32(31-21)23-29-19-3-1-2-4-20(19)30-23;24-23(25,26)16-11-9-15(10-12-16)20-17(13-14-5-1-2-6-14)21(31)30(29-20)22-27-18-7-3-4-8-19(18)28-22;1-27-12-18-15(11-8-13-6-9-14(21)10-7-13)19(26)25(24-18)20-22-16-4-2-3-5-17(16)23-20/h3-6,8-11,17,34,39H,7,12-16H2,1-2H3,(H,32,33);1-4,6-9,15,28,31H,5,10-14H2,(H,29,30);3-4,7-12,14,29H,1-2,5-6,13H2,(H,27,28);2-7,9-10,24H,8,11-12H2,1H3,(H,22,23)
• InChIKey: FWMOUQMMHSFJDM-UHFFFAOYSA-N
• XLogP: 18.47
• TPSA: 336.91 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1805.89
LogP ≤ 5	18.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-(cyclopentylmethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-hydroxypropan-2-yl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?

The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-(cyclopentylmethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-hydroxypropan-2-yl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate (CID 167625988) is 2-(1H-benzimidazol-2-yl)-4-(cyclopentylmethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-hydroxypropan-2-yl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate.

What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-(cyclopentylmethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-hydroxypropan-2-yl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?

The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-(cyclopentylmethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-hydroxypropan-2-yl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate is CC(C)(O)OC(=O)N1CCC(CCc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.COCc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1.O=c1c(CC2CCCC2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1nc2ccccc2[nH]1.O=c1c(CCC2CCNCC2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1nc2ccccc2[nH]1.

What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-(cyclopentylmethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-hydroxypropan-2-yl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?

The InChIKey is FWMOUQMMHSFJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O4.C24H24F3N5O.C23H21F3N4O.C20H19FN4O2/c1-27(2,39)40-26(38)35-15-13-17(14-16-35)7-12-20-23(18-8-10-19(11-9-18)28(29,30)31)34-36(24(20)37)25-32-21-5-3-4-6-22(21)33-25;25-24(26,27)17-8-6-16(7-9-17)21-18(10-5-15-11-13-28-14-12-15)22(33)32(31-21)23-29-19-3-1-2-4-20(19)30-23;24-23(25,26)16-11-9-15(10-12-16)20-17(13-14-5-1-2-6-14)21(31)30(29-20)22-27-18-7-3-4-8-19(18)28-22;1-27-12-18-15(11-8-13-6-9-14(21)10-7-13)19(26)25(24-18)20-22-16-4-2-3-5-17(16)23-20/h3-6,8-11,17,34,39H,7,12-16H2,1-2H3,(H,32,33);1-4,6-9,15,28,31H,5,10-14H2,(H,29,30);3-4,7-12,14,29H,1-2,5-6,13H2,(H,27,28);2-7,9-10,24H,8,11-12H2,1H3,(H,22,23).

What are the key properties of 2-(1H-benzimidazol-2-yl)-4-(cyclopentylmethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-hydroxypropan-2-yl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?

2-(1H-benzimidazol-2-yl)-4-(cyclopentylmethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-hydroxypropan-2-yl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 1805.89 g/mol, XLogP of 18.47, 21 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-benzimidazol-2-yl)-4-(cyclopentylmethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(methoxymethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-piperidin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-hydroxypropan-2-yl 4-[2-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 167625988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).