4-[(1-acetylpiperidin-3-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;3-[[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]methyl]-N,N-dimethylpiperidine-1-carboxamide;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one

C96H108F5N21O10 — CID 167701747

IUPAC4-[(1-acetylpiperidin-3-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;3-[[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]methyl]-N,N-dimethylpiperidine-1-carboxamide;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one
SMILESCC(=O)N1CCCC(Cc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)C1.CC(C)(O)C(=O)N1CCCC(Cc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)C1.CN(C)C(=O)N1CCCC(Cc2c(C3CC3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)C1.C[C@@](O)(C(=O)N1CCC(CCc2c(C3CC3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1)C(F)(F)F
InChIInChI=1S/C26H28FN5O3.C24H28F3N5O3.C24H24FN5O2.C22H28N6O2/c1-26(2,35)24(34)31-13-5-6-16(15-31)14-19-22(17-9-11-18(27)12-10-17)30-32(23(19)33)25-28-20-7-3-4-8-21(20)29-25;1-23(35,24(25,26)27)21(34)31-12-10-14(11-13-31)6-9-16-19(15-7-8-15)30-32(20(16)33)22-28-17-4-2-3-5-18(17)29-22;1-15(31)29-12-4-5-16(14-29)13-19-22(17-8-10-18(25)11-9-17)28-30(23(19)32)24-26-20-6-2-3-7-21(20)27-24;1-26(2)22(30)27-11-5-6-14(13-27)12-16-19(15-9-10-15)25-28(20(16)29)21-23-17-7-3-4-8-18(17)24-21/h3-4,7-12,16,30,35H,5-6,13-15H2,1-2H3,(H,28,29);2-5,14-15,30,35H,6-13H2,1H3,(H,28,29);2-3,6-11,16,28H,4-5,12-14H2,1H3,(H,26,27);3-4,7-8,14-15,25H,5-6,9-13H2,1-2H3,(H,23,24)/t;23-;;/m.1../s1
InChIKeyHOEWWULFVFPLJM-RLGAXSCLSA-N
MW1811.05 g/mol
LogP13.31
Rot. Bonds19

About 4-[(1-acetylpiperidin-3-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;3-[[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]methyl]-N,N-dimethylpiperidine-1-carboxamide;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one

4-[(1-acetylpiperidin-3-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;3-[[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]methyl]-N,N-dimethylpiperidine-1-carboxamide;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one (PubChem CID 167701747) has the molecular formula C96H108F5N21O10 and a molecular weight of 1811.05 g/mol. Its IUPAC name is 4-[(1-acetylpiperidin-3-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;3-[[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]methyl]-N,N-dimethylpiperidine-1-carboxamide;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[(1-acetylpiperidin-3-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;3-[[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]methyl]-N,N-dimethylpiperidine-1-carboxamide;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one
PubChem CID167701747
Molecular FormulaC96H108F5N21O10
Molecular Weight1811.05 g/mol
Exact Mass1809.85
IUPAC Name4-[(1-acetylpiperidin-3-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;3-[[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]methyl]-N,N-dimethylpiperidine-1-carboxamide;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one
SMILESCC(=O)N1CCCC(Cc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)C1.CC(C)(O)C(=O)N1CCCC(Cc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)C1.CN(C)C(=O)N1CCCC(Cc2c(C3CC3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)C1.C[C@@](O)(C(=O)N1CCC(CCc2c(C3CC3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1)C(F)(F)F
InChIInChI=1S/C26H28FN5O3.C24H28F3N5O3.C24H24FN5O2.C22H28N6O2/c1-26(2,35)24(34)31-13-5-6-16(15-31)14-19-22(17-9-11-18(27)12-10-17)30-32(23(19)33)25-28-20-7-3-4-8-21(20)29-25;1-23(35,24(25,26)27)21(34)31-12-10-14(11-13-31)6-9-16-19(15-7-8-15)30-32(20(16)33)22-28-17-4-2-3-5-18(17)29-22;1-15(31)29-12-4-5-16(14-29)13-19-22(17-8-10-18(25)11-9-17)28-30(23(19)32)24-26-20-6-2-3-7-21(20)27-24;1-26(2)22(30)27-11-5-6-14(13-27)12-16-19(15-9-10-15)25-28(20(16)29)21-23-17-7-3-4-8-18(17)24-21/h3-4,7-12,16,30,35H,5-6,13-15H2,1-2H3,(H,28,29);2-5,14-15,30,35H,6-13H2,1H3,(H,28,29);2-3,6-11,16,28H,4-5,12-14H2,1H3,(H,26,27);3-4,7-8,14-15,25H,5-6,9-13H2,1-2H3,(H,23,24)/t;23-;;/m.1../s1
InChIKeyHOEWWULFVFPLJM-RLGAXSCLSA-N
XLogP13.31
TPSA390.82 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001811.05
LogP ≤ 513.31
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

Analyze 4-[(1-acetylpiperidin-3-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;3-[[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]methyl]-N,N-dimethylpiperidine-1-carboxamide;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-acetylpiperidin-3-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;3-[[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]methyl]-N,N-dimethylpiperidine-1-carboxamide;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one?
The IUPAC name of 4-[(1-acetylpiperidin-3-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;3-[[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]methyl]-N,N-dimethylpiperidine-1-carboxamide;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one (CID 167701747) is 4-[(1-acetylpiperidin-3-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;3-[[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]methyl]-N,N-dimethylpiperidine-1-carboxamide;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 4-[(1-acetylpiperidin-3-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;3-[[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]methyl]-N,N-dimethylpiperidine-1-carboxamide;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one?
The canonical SMILES for 4-[(1-acetylpiperidin-3-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;3-[[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]methyl]-N,N-dimethylpiperidine-1-carboxamide;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one is CC(=O)N1CCCC(Cc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)C1.CC(C)(O)C(=O)N1CCCC(Cc2c(-c3ccc(F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)C1.CN(C)C(=O)N1CCCC(Cc2c(C3CC3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)C1.C[C@@](O)(C(=O)N1CCC(CCc2c(C3CC3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1)C(F)(F)F.
What is the InChIKey of 4-[(1-acetylpiperidin-3-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;3-[[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]methyl]-N,N-dimethylpiperidine-1-carboxamide;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one?
The InChIKey is HOEWWULFVFPLJM-RLGAXSCLSA-N. The full InChI is InChI=1S/C26H28FN5O3.C24H28F3N5O3.C24H24FN5O2.C22H28N6O2/c1-26(2,35)24(34)31-13-5-6-16(15-31)14-19-22(17-9-11-18(27)12-10-17)30-32(23(19)33)25-28-20-7-3-4-8-21(20)29-25;1-23(35,24(25,26)27)21(34)31-12-10-14(11-13-31)6-9-16-19(15-7-8-15)30-32(20(16)33)22-28-17-4-2-3-5-18(17)29-22;1-15(31)29-12-4-5-16(14-29)13-19-22(17-8-10-18(25)11-9-17)28-30(23(19)32)24-26-20-6-2-3-7-21(20)27-24;1-26(2)22(30)27-11-5-6-14(13-27)12-16-19(15-9-10-15)25-28(20(16)29)21-23-17-7-3-4-8-18(17)24-21/h3-4,7-12,16,30,35H,5-6,13-15H2,1-2H3,(H,28,29);2-5,14-15,30,35H,6-13H2,1H3,(H,28,29);2-3,6-11,16,28H,4-5,12-14H2,1H3,(H,26,27);3-4,7-8,14-15,25H,5-6,9-13H2,1-2H3,(H,23,24)/t;23-;;/m.1../s1.
What are the key properties of 4-[(1-acetylpiperidin-3-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;3-[[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]methyl]-N,N-dimethylpiperidine-1-carboxamide;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one?
4-[(1-acetylpiperidin-3-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;3-[[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]methyl]-N,N-dimethylpiperidine-1-carboxamide;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one has a molecular weight of 1811.05 g/mol, XLogP of 13.31, 19 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-acetylpiperidin-3-yl)methyl]-2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-1H-pyrazol-3-one;3-[[2-(1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]methyl]-N,N-dimethylpiperidine-1-carboxamide;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperidin-4-yl]ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[[1-(2-hydroxy-2-methylpropanoyl)piperidin-3-yl]methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 167701747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).