5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;methyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-3-oxo-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

C92H110Cl4N26O12 — CID 167620530

IUPAC5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;methyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-3-oxo-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCC2CCOCC2)CC1.CC(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCn2nccn2)CC1.CC(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCC2CCOCC2)CC1.COC(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCn2nccn2)CC1
InChIInChI=1S/C26H34ClN5O4.C24H30ClN5O3.C21H23ClN8O3.C21H23ClN8O2/c1-16(2)36-26(34)31-11-7-18(8-12-31)23-20(5-3-17-9-13-35-14-10-17)24(33)32(30-23)25-28-21-6-4-19(27)15-22(21)29-25;1-15(31)29-10-6-17(7-11-29)22-19(4-2-16-8-12-33-13-9-16)23(32)30(28-22)24-26-20-5-3-18(25)14-21(20)27-24;1-33-21(32)28-9-4-13(5-10-28)18-15(6-11-29-23-7-8-24-29)19(31)30(27-18)20-25-16-3-2-14(22)12-17(16)26-20;1-13(31)28-9-4-14(5-10-28)19-16(6-11-29-23-7-8-24-29)20(32)30(27-19)21-25-17-3-2-15(22)12-18(17)26-21/h4,6,15-18,30H,3,5,7-14H2,1-2H3,(H,28,29);3,5,14,16-17,28H,2,4,6-13H2,1H3,(H,26,27);2-3,7-8,12-13,27H,4-6,9-11H2,1H3,(H,25,26);2-3,7-8,12,14,27H,4-6,9-11H2,1H3,(H,25,26)
InChIKeyCJHNCOJMTIDUHY-UHFFFAOYSA-N
MW1913.87 g/mol
LogP13.29
Rot. Bonds21

About 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;methyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-3-oxo-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate

5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;methyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-3-oxo-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 167620530) has the molecular formula C92H110Cl4N26O12 and a molecular weight of 1913.87 g/mol. Its IUPAC name is 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;methyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-3-oxo-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;methyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-3-oxo-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID167620530
Molecular FormulaC92H110Cl4N26O12
Molecular Weight1913.87 g/mol
Exact Mass1910.76
IUPAC Name5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;methyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-3-oxo-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCC2CCOCC2)CC1.CC(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCn2nccn2)CC1.CC(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCC2CCOCC2)CC1.COC(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCn2nccn2)CC1
InChIInChI=1S/C26H34ClN5O4.C24H30ClN5O3.C21H23ClN8O3.C21H23ClN8O2/c1-16(2)36-26(34)31-11-7-18(8-12-31)23-20(5-3-17-9-13-35-14-10-17)24(33)32(30-23)25-28-21-6-4-19(27)15-22(21)29-25;1-15(31)29-10-6-17(7-11-29)22-19(4-2-16-8-12-33-13-9-16)23(32)30(28-22)24-26-20-5-3-18(25)14-21(20)27-24;1-33-21(32)28-9-4-13(5-10-28)18-15(6-11-29-23-7-8-24-29)19(31)30(27-18)20-25-16-3-2-14(22)12-17(16)26-20;1-13(31)28-9-4-14(5-10-28)19-16(6-11-29-23-7-8-24-29)20(32)30(27-19)21-25-17-3-2-15(22)12-18(17)26-21/h4,6,15-18,30H,3,5,7-14H2,1-2H3,(H,28,29);3,5,14,16-17,28H,2,4,6-13H2,1H3,(H,26,27);2-3,7-8,12-13,27H,4-6,9-11H2,1H3,(H,25,26);2-3,7-8,12,14,27H,4-6,9-11H2,1H3,(H,25,26)
InChIKeyCJHNCOJMTIDUHY-UHFFFAOYSA-N
XLogP13.29
TPSA445.46 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds21
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001913.87
LogP ≤ 513.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Analyze 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;methyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-3-oxo-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

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-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 167569246
5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-1H-pyrazol-3-one;ethyl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;5-(3-fluorophenyl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;propan-2-yl 4-[2-(1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 167610787
benzyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-5-piperidin-4-yl-1H-pyrazol-3-one
CID 167665620
tert-butyl 4-[2-[2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-3-oxo-1H-pyrazol-4-yl]ethyl]piperidine-1-carboxylate;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-cyclopropyl-4-(2-piperidin-4-ylethyl)-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-phenyl-1H-pyrazol-3-one;2-(6-chloro-1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one
CID 167669458

Frequently Asked Questions

What is the IUPAC name of 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;methyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-3-oxo-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;methyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-3-oxo-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 167620530) is 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;methyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-3-oxo-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;methyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-3-oxo-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;methyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-3-oxo-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is CC(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCC2CCOCC2)CC1.CC(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCn2nccn2)CC1.CC(C)OC(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCC2CCOCC2)CC1.COC(=O)N1CCC(c2[nH]n(-c3nc4ccc(Cl)cc4[nH]3)c(=O)c2CCn2nccn2)CC1.
What is the InChIKey of 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;methyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-3-oxo-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is CJHNCOJMTIDUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN5O4.C24H30ClN5O3.C21H23ClN8O3.C21H23ClN8O2/c1-16(2)36-26(34)31-11-7-18(8-12-31)23-20(5-3-17-9-13-35-14-10-17)24(33)32(30-23)25-28-21-6-4-19(27)15-22(21)29-25;1-15(31)29-10-6-17(7-11-29)22-19(4-2-16-8-12-33-13-9-16)23(32)30(28-22)24-26-20-5-3-18(25)14-21(20)27-24;1-33-21(32)28-9-4-13(5-10-28)18-15(6-11-29-23-7-8-24-29)19(31)30(27-18)20-25-16-3-2-14(22)12-17(16)26-20;1-13(31)28-9-4-14(5-10-28)19-16(6-11-29-23-7-8-24-29)20(32)30(27-19)21-25-17-3-2-15(22)12-18(17)26-21/h4,6,15-18,30H,3,5,7-14H2,1-2H3,(H,28,29);3,5,14,16-17,28H,2,4,6-13H2,1H3,(H,26,27);2-3,7-8,12-13,27H,4-6,9-11H2,1H3,(H,25,26);2-3,7-8,12,14,27H,4-6,9-11H2,1H3,(H,25,26).
What are the key properties of 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;methyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-3-oxo-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate?
5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;methyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-3-oxo-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 1913.87 g/mol, XLogP of 13.29, 21 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-1H-pyrazol-3-one;5-(1-acetylpiperidin-4-yl)-2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-3-one;methyl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-3-oxo-4-[2-(triazol-2-yl)ethyl]-1H-pyrazol-5-yl]piperidine-1-carboxylate;propan-2-yl 4-[2-(6-chloro-1H-benzimidazol-2-yl)-4-[2-(oxan-4-yl)ethyl]-3-oxo-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 167620530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).