2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-(oxan-4-ylmethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one

C92H78ClF6N17O7S — CID 167592530

IUPAC2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-(oxan-4-ylmethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one
SMILESCS(=O)(=O)c1ccc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)cc1.O=c1c(CC2CCOCC2)c(-c2ccc(F)cc2)[nH]n1-c1nc2ccccc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(C2CC2)[nH]n1-c1nc2ccc(Cl)cc2[nH]1.O=c1c(CCc2ccncc2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C25H21FN4O3S.C24H18F3N5O.C22H21FN4O2.C21H18ClFN4O/c1-34(32,33)19-13-9-17(10-14-19)23-20(15-8-16-6-11-18(26)12-7-16)24(31)30(29-23)25-27-21-4-2-3-5-22(21)28-25;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;23-16-7-5-15(6-8-16)20-17(13-14-9-11-29-12-10-14)21(28)27(26-20)22-24-18-3-1-2-4-19(18)25-22;22-14-6-10-17-18(11-14)25-21(24-17)27-20(28)16(19(26-27)13-4-5-13)9-3-12-1-7-15(23)8-2-12/h2-7,9-14,29H,8,15H2,1H3,(H,27,28);1-4,6-9,11-14,31H,5,10H2,(H,29,30);1-8,14,26H,9-13H2,(H,24,25);1-2,6-8,10-11,13,26H,3-5,9H2,(H,24,25)
InChIKeyVUMQPZOEVXLNPC-UHFFFAOYSA-N
MW1715.26 g/mol
LogP17.26
Rot. Bonds20

About 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-(oxan-4-ylmethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-(oxan-4-ylmethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one (PubChem CID 167592530) has the molecular formula C92H78ClF6N17O7S and a molecular weight of 1715.26 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-(oxan-4-ylmethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-(oxan-4-ylmethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one
PubChem CID167592530
Molecular FormulaC92H78ClF6N17O7S
Molecular Weight1715.26 g/mol
Exact Mass1713.56
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-(oxan-4-ylmethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one
SMILESCS(=O)(=O)c1ccc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)cc1.O=c1c(CC2CCOCC2)c(-c2ccc(F)cc2)[nH]n1-c1nc2ccccc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(C2CC2)[nH]n1-c1nc2ccc(Cl)cc2[nH]1.O=c1c(CCc2ccncc2)c(-c2ccc(C(F)(F)F)cc2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C25H21FN4O3S.C24H18F3N5O.C22H21FN4O2.C21H18ClFN4O/c1-34(32,33)19-13-9-17(10-14-19)23-20(15-8-16-6-11-18(26)12-7-16)24(31)30(29-23)25-27-21-4-2-3-5-22(21)28-25;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;23-16-7-5-15(6-8-16)20-17(13-14-9-11-29-12-10-14)21(28)27(26-20)22-24-18-3-1-2-4-19(18)25-22;22-14-6-10-17-18(11-14)25-21(24-17)27-20(28)16(19(26-27)13-4-5-13)9-3-12-1-7-15(23)8-2-12/h2-7,9-14,29H,8,15H2,1H3,(H,27,28);1-4,6-9,11-14,31H,5,10H2,(H,29,30);1-8,14,26H,9-13H2,(H,24,25);1-2,6-8,10-11,13,26H,3-5,9H2,(H,24,25)
InChIKeyVUMQPZOEVXLNPC-UHFFFAOYSA-N
XLogP17.26
TPSA322.14 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001715.26
LogP ≤ 517.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-(oxan-4-ylmethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one with MolForge

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Related Compounds

4-(1-acetylpiperidin-4-yl)-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(6-methyl-3-pyridinyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 167542958
2-(1H-benzimidazol-2-yl)-5-(4-chlorophenyl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(4-methylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyrazin-2-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 167570949
2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-carboxamide;4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N,N-dimethylpiperidine-1-sulfonamide;2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one
CID 167625604
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-(oxan-4-ylmethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one
CID 167676938
2-(1H-benzimidazol-2-yl)-4-[2-(3-chloro-4-fluorophenyl)ethyl]-5-pyrazin-2-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(oxan-4-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-4-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-prop-2-enyl-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 167681126
4-[2-(1-acetylpiperidin-4-yl)ethyl]-2-(1H-benzimidazol-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]-N-(cyclopropylmethyl)benzamide;2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;2-(6-fluoro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;4-[2-(4-fluorophenyl)ethyl]-5-[3-(4-fluorophenyl)propyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazol-3-one
CID 167706944
tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;tert-butyl 4-[2-(4-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
CID 167561370
4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(3-methylsulfonylphenyl)-1H-pyrazol-3-one;4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(oxan-4-yl)-1H-pyrazol-3-one;5-(4-fluorophenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-4-(oxan-4-ylmethyl)-1H-pyrazol-3-one;2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-(oxan-4-yl)-4-(oxan-4-ylmethyl)-1H-pyrazol-3-one
CID 167679040

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-(oxan-4-ylmethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-(oxan-4-ylmethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one (CID 167592530) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-(oxan-4-ylmethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-(oxan-4-ylmethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-(oxan-4-ylmethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one is CS(=O)(=O)c1ccc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)cc1.O=c1c(CC2CCOCC2)c(-c2ccc(F)cc2)[nH]n1-c1nc2ccccc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(C2CC2)[nH]n1-c1nc2ccc(Cl)cc2[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-[2-(4-fluorophenyl)ethyl]-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-(oxan-4-ylmethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one?
The InChIKey is VUMQPZOEVXLNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3S.C24H18F3N5O.C22H21FN4O2.C21H18ClFN4O/c1-34(32,33)19-13-9-17(10-14-19)23-20(15-8-16-6-11-18(26)12-7-16)24(31)30(29-23)25-27-21-4-2-3-5-22(21)28-25;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;23-16-7-5-15(6-8-16)20-17(13-14-9-11-29-12-10-14)21(28)27(26-20)22-24-18-3-1-2-4-19(18)25-22;22-14-6-10-17-18(11-14)25-21(24-17)27-20(28)16(19(26-27)13-4-5-13)9-3-12-1-7-15(23)8-2-12/h2-7,9-14,29H,8,15H2,1H3,(H,27,28);1-4,6-9,11-14,31H,5,10H2,(H,29,30);1-8,14,26H,9-13H2,(H,24,25);1-2,6-8,10-11,13,26H,3-5,9H2,(H,24,25).
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-(oxan-4-ylmethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-(oxan-4-ylmethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one has a molecular weight of 1715.26 g/mol, XLogP of 17.26, 20 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-(oxan-4-ylmethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(2-pyridin-4-ylethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 167592530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).