4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate;benzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

C86H77ClF5N15O8 — CID 167543271

About 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate;benzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate;benzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 167543271) has the molecular formula C86H77ClF5N15O8 and a molecular weight of 1579.10 g/mol. Its IUPAC name is 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate;benzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate;benzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
• PubChem CID: 167543271
• Molecular Formula: C86H77ClF5N15O8
• Molecular Weight: 1579.10 g/mol
• Exact Mass: 1577.57
• IUPAC Name: 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate;benzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
• SMILES: Cn1ccc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)cc1=O.O=C(OCc1ccccc1)N1CCC(Cc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.O=C(OCc1ccccc1)N1CCC(c2[nH]n(-c3nc4c(Cl)cccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1
• InChI: InChI=1S/C31H29ClFN5O3.C31H28F3N5O3.C24H20FN5O2/c32-25-7-4-8-26-28(25)35-30(34-26)38-29(39)24(14-11-20-9-12-23(33)13-10-20)27(36-38)22-15-17-37(18-16-22)31(40)41-19-21-5-2-1-3-6-21;32-31(33,34)23-12-10-22(11-13-23)27-24(28(40)39(37-27)29-35-25-8-4-5-9-26(25)36-29)18-20-14-16-38(17-15-20)30(41)42-19-21-6-2-1-3-7-21;1-29-13-12-16(14-21(29)31)22-18(11-8-15-6-9-17(25)10-7-15)23(32)30(28-22)24-26-19-4-2-3-5-20(19)27-24/h1-10,12-13,22,36H,11,14-19H2,(H,34,35);1-13,20,37H,14-19H2,(H,35,36);2-7,9-10,12-14,28H,8,11H2,1H3,(H,26,27)
• InChIKey: NFECSGCJWDUGJA-UHFFFAOYSA-N
• XLogP: 15.79
• TPSA: 280.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1579.10
LogP ≤ 5	15.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate;benzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

The IUPAC name of 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate;benzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 167543271) is 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate;benzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate;benzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

The canonical SMILES for 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate;benzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is Cn1ccc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)cc1=O.O=C(OCc1ccccc1)N1CCC(Cc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.O=C(OCc1ccccc1)N1CCC(c2[nH]n(-c3nc4c(Cl)cccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)CC1.

What is the InChIKey of 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate;benzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

The InChIKey is NFECSGCJWDUGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN5O3.C31H28F3N5O3.C24H20FN5O2/c32-25-7-4-8-26-28(25)35-30(34-26)38-29(39)24(14-11-20-9-12-23(33)13-10-20)27(36-38)22-15-17-37(18-16-22)31(40)41-19-21-5-2-1-3-6-21;32-31(33,34)23-12-10-22(11-13-23)27-24(28(40)39(37-27)29-35-25-8-4-5-9-26(25)36-29)18-20-14-16-38(17-15-20)30(41)42-19-21-6-2-1-3-7-21;1-29-13-12-16(14-21(29)31)22-18(11-8-15-6-9-17(25)10-7-15)23(32)30(28-22)24-26-19-4-2-3-5-20(19)27-24/h1-10,12-13,22,36H,11,14-19H2,(H,34,35);1-13,20,37H,14-19H2,(H,35,36);2-7,9-10,12-14,28H,8,11H2,1H3,(H,26,27).

What are the key properties of 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate;benzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?

4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate;benzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 1579.10 g/mol, XLogP of 15.79, 18 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-1-methylpyridin-2-one;benzyl 4-[[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]piperidine-1-carboxylate;benzyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167543271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).