4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoic acid;2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one

C102H105Cl2FN18O15S3 — CID 167594421

IUPAC4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoic acid;2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one
SMILESCC(C)(C)OC(=O)N1CCC(CCc2c(-c3ccc(S(C)(=O)=O)cc3)[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c2=O)CC1.CS(=O)(=O)c1ccc(-c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCC2CCNCC2)cc1.CS(=O)(=O)c1ccc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCC2CCOCC2)cc1.O=C(O)c1ccc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)cc1
InChIInChI=1S/C29H34ClN5O5S.C25H19FN4O3.C24H26ClN5O3S.C24H26N4O4S/c1-29(2,3)40-28(37)34-15-13-18(14-16-34)5-11-22-25(19-6-9-21(10-7-19)41(4,38)39)33-35(26(22)36)27-31-23-12-8-20(30)17-24(23)32-27;26-18-12-5-15(6-13-18)7-14-19-22(16-8-10-17(11-9-16)24(32)33)29-30(23(19)31)25-27-20-3-1-2-4-21(20)28-25;1-34(32,33)18-6-3-16(4-7-18)22-19(8-2-15-10-12-26-13-11-15)23(31)30(29-22)24-27-20-9-5-17(25)14-21(20)28-24;1-33(30,31)18-9-7-17(8-10-18)22-19(11-6-16-12-14-32-15-13-16)23(29)28(27-22)24-25-20-4-2-3-5-21(20)26-24/h6-10,12,17-18,33H,5,11,13-16H2,1-4H3,(H,31,32);1-6,8-13,29H,7,14H2,(H,27,28)(H,32,33);3-7,9,14-15,26,29H,2,8,10-13H2,1H3,(H,27,28);2-5,7-10,16,27H,6,11-15H2,1H3,(H,25,26)
InChIKeyCXAFRYAKPNTOTJ-UHFFFAOYSA-N
MW2009.18 g/mol
LogP16.85
Rot. Bonds24

About 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoic acid;2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one

4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoic acid;2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one (PubChem CID 167594421) has the molecular formula C102H105Cl2FN18O15S3 and a molecular weight of 2009.18 g/mol. Its IUPAC name is 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoic acid;2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoic acid;2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one
PubChem CID167594421
Molecular FormulaC102H105Cl2FN18O15S3
Molecular Weight2009.18 g/mol
Exact Mass2006.65
IUPAC Name4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoic acid;2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one
SMILESCC(C)(C)OC(=O)N1CCC(CCc2c(-c3ccc(S(C)(=O)=O)cc3)[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c2=O)CC1.CS(=O)(=O)c1ccc(-c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCC2CCNCC2)cc1.CS(=O)(=O)c1ccc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCC2CCOCC2)cc1.O=C(O)c1ccc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)cc1
InChIInChI=1S/C29H34ClN5O5S.C25H19FN4O3.C24H26ClN5O3S.C24H26N4O4S/c1-29(2,3)40-28(37)34-15-13-18(14-16-34)5-11-22-25(19-6-9-21(10-7-19)41(4,38)39)33-35(26(22)36)27-31-23-12-8-20(30)17-24(23)32-27;26-18-12-5-15(6-13-18)7-14-19-22(16-8-10-17(11-9-16)24(32)33)29-30(23(19)31)25-27-20-3-1-2-4-21(20)28-25;1-34(32,33)18-6-3-16(4-7-18)22-19(8-2-15-10-12-26-13-11-15)23(31)30(29-22)24-27-20-9-5-17(25)14-21(20)28-24;1-33(30,31)18-9-7-17(8-10-18)22-19(11-6-16-12-14-32-15-13-16)23(29)28(27-22)24-25-20-4-2-3-5-21(20)26-24/h6-10,12,17-18,33H,5,11,13-16H2,1-4H3,(H,31,32);1-6,8-13,29H,7,14H2,(H,27,28)(H,32,33);3-7,9,14-15,26,29H,2,8,10-13H2,1H3,(H,27,28);2-5,7-10,16,27H,6,11-15H2,1H3,(H,25,26)
InChIKeyCXAFRYAKPNTOTJ-UHFFFAOYSA-N
XLogP16.85
TPSA456.40 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms141
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002009.18
LogP ≤ 516.85
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Analyze 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoic acid;2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one with MolForge

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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]benzoic acid;2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one?
The IUPAC name of 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoic acid;2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one (CID 167594421) is 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoic acid;2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoic acid;2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one?
The canonical SMILES for 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoic acid;2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one is CC(C)(C)OC(=O)N1CCC(CCc2c(-c3ccc(S(C)(=O)=O)cc3)[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c2=O)CC1.CS(=O)(=O)c1ccc(-c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCC2CCNCC2)cc1.CS(=O)(=O)c1ccc(-c2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCC2CCOCC2)cc1.O=C(O)c1ccc(-c2[nH]n(-c3nc4ccccc4[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]benzoic acid;2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one?
The InChIKey is CXAFRYAKPNTOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O5S.C25H19FN4O3.C24H26ClN5O3S.C24H26N4O4S/c1-29(2,3)40-28(37)34-15-13-18(14-16-34)5-11-22-25(19-6-9-21(10-7-19)41(4,38)39)33-35(26(22)36)27-31-23-12-8-20(30)17-24(23)32-27;26-18-12-5-15(6-13-18)7-14-19-22(16-8-10-17(11-9-16)24(32)33)29-30(23(19)31)25-27-20-3-1-2-4-21(20)28-25;1-34(32,33)18-6-3-16(4-7-18)22-19(8-2-15-10-12-26-13-11-15)23(31)30(29-22)24-27-20-9-5-17(25)14-21(20)28-24;1-33(30,31)18-9-7-17(8-10-18)22-19(11-6-16-12-14-32-15-13-16)23(29)28(27-22)24-25-20-4-2-3-5-21(20)26-24/h6-10,12,17-18,33H,5,11,13-16H2,1-4H3,(H,31,32);1-6,8-13,29H,7,14H2,(H,27,28)(H,32,33);3-7,9,14-15,26,29H,2,8,10-13H2,1H3,(H,27,28);2-5,7-10,16,27H,6,11-15H2,1H3,(H,25,26).
What are the key properties of 4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoic acid;2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one?
4-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]benzoic acid;2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one has a molecular weight of 2009.18 g/mol, XLogP of 16.85, 24 rotatable bonds, 10 hydrogen bond donors, and 23 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]benzoic acid;2-(1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-methylsulfonylphenyl)-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 167594421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).