2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(piperidine-1-carbonyl)-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate

C107H107F3N18O13S2 — CID 167651127

IUPAC2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(piperidine-1-carbonyl)-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2c(-c3ccc(S(C)(=O)=O)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.CC(C)(C)OC(=O)c1ccc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)cc1.CS(=O)(=O)c1ccc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)cc1.O=C(c1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C29H27FN4O3.C29H35N5O5S.C25H21FN4O3S.C24H24FN5O2/c1-29(2,3)37-27(36)20-13-11-19(12-14-20)25-22(17-10-18-8-15-21(30)16-9-18)26(35)34(33-25)28-31-23-6-4-5-7-24(23)32-28;1-29(2,3)39-28(36)33-17-15-19(16-18-33)9-14-22-25(20-10-12-21(13-11-20)40(4,37)38)32-34(26(22)35)27-30-23-7-5-6-8-24(23)31-27;1-34(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;25-17-11-8-16(9-12-17)10-13-18-21(23(32)29-14-4-1-5-15-29)28-30(22(18)31)24-26-19-6-2-3-7-20(19)27-24/h4-9,11-16,33H,10,17H2,1-3H3,(H,31,32);5-8,10-13,19,32H,9,14-18H2,1-4H3,(H,30,31);2-7,9-14,29H,8,15H2,1H3,(H,27,28);2-3,6-9,11-12,28H,1,4-5,10,13-15H2,(H,26,27)
InChIKeyGQNJPLVPZGBDEK-UHFFFAOYSA-N
MW1974.27 g/mol
LogP17.91
Rot. Bonds23

About 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(piperidine-1-carbonyl)-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate

2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(piperidine-1-carbonyl)-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate (PubChem CID 167651127) has the molecular formula C107H107F3N18O13S2 and a molecular weight of 1974.27 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)-4-[2-(4-fluorophenyl)ethyl]-5-(piperidine-1-carbonyl)-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate.

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)-4-[2-(4-fluorophenyl)ethyl]-5-(piperidine-1-carbonyl)-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
PubChem CID167651127
Molecular FormulaC107H107F3N18O13S2
Molecular Weight1974.27 g/mol
Exact Mass1972.77
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(piperidine-1-carbonyl)-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCc2c(-c3ccc(S(C)(=O)=O)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.CC(C)(C)OC(=O)c1ccc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)cc1.CS(=O)(=O)c1ccc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)cc1.O=C(c1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1)N1CCCCC1
InChIInChI=1S/C29H27FN4O3.C29H35N5O5S.C25H21FN4O3S.C24H24FN5O2/c1-29(2,3)37-27(36)20-13-11-19(12-14-20)25-22(17-10-18-8-15-21(30)16-9-18)26(35)34(33-25)28-31-23-6-4-5-7-24(23)32-28;1-29(2,3)39-28(36)33-17-15-19(16-18-33)9-14-22-25(20-10-12-21(13-11-20)40(4,37)38)32-34(26(22)35)27-30-23-7-5-6-8-24(23)31-27;1-34(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;25-17-11-8-16(9-12-17)10-13-18-21(23(32)29-14-4-1-5-15-29)28-30(22(18)31)24-26-19-6-2-3-7-20(19)27-24/h4-9,11-16,33H,10,17H2,1-3H3,(H,31,32);5-8,10-13,19,32H,9,14-18H2,1-4H3,(H,30,31);2-7,9-14,29H,8,15H2,1H3,(H,27,28);2-3,6-9,11-12,28H,1,4-5,10,13-15H2,(H,26,27)
InChIKeyGQNJPLVPZGBDEK-UHFFFAOYSA-N
XLogP17.91
TPSA410.31 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001974.27
LogP ≤ 517.91
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

Analyze 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(piperidine-1-carbonyl)-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate with MolForge

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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)-4-[2-(4-fluorophenyl)ethyl]-5-(piperidine-1-carbonyl)-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
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)-4-[2-(4-fluorophenyl)ethyl]-5-(piperidine-1-carbonyl)-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate (CID 167651127) is 2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(piperidine-1-carbonyl)-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate.
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)-4-[2-(4-fluorophenyl)ethyl]-5-(piperidine-1-carbonyl)-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
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)-4-[2-(4-fluorophenyl)ethyl]-5-(piperidine-1-carbonyl)-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCc2c(-c3ccc(S(C)(=O)=O)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)CC1.CC(C)(C)OC(=O)c1ccc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)cc1.CS(=O)(=O)c1ccc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)cc1.O=C(c1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1)N1CCCCC1.
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)-4-[2-(4-fluorophenyl)ethyl]-5-(piperidine-1-carbonyl)-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is GQNJPLVPZGBDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O3.C29H35N5O5S.C25H21FN4O3S.C24H24FN5O2/c1-29(2,3)37-27(36)20-13-11-19(12-14-20)25-22(17-10-18-8-15-21(30)16-9-18)26(35)34(33-25)28-31-23-6-4-5-7-24(23)32-28;1-29(2,3)39-28(36)33-17-15-19(16-18-33)9-14-22-25(20-10-12-21(13-11-20)40(4,37)38)32-34(26(22)35)27-30-23-7-5-6-8-24(23)31-27;1-34(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;25-17-11-8-16(9-12-17)10-13-18-21(23(32)29-14-4-1-5-15-29)28-30(22(18)31)24-26-19-6-2-3-7-20(19)27-24/h4-9,11-16,33H,10,17H2,1-3H3,(H,31,32);5-8,10-13,19,32H,9,14-18H2,1-4H3,(H,30,31);2-7,9-14,29H,8,15H2,1H3,(H,27,28);2-3,6-9,11-12,28H,1,4-5,10,13-15H2,(H,26,27).
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)-4-[2-(4-fluorophenyl)ethyl]-5-(piperidine-1-carbonyl)-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate?
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(piperidine-1-carbonyl)-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 1974.27 g/mol, XLogP of 17.91, 23 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)-4-[2-(4-fluorophenyl)ethyl]-5-(4-methylsulfonylphenyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(piperidine-1-carbonyl)-1H-pyrazol-3-one;tert-butyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoate;tert-butyl 4-[2-[2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 167651127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).