2-(1H-benzimidazol-2-yl)-5-tert-butyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclobutyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(oxolan-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

C89H84F6N18O5 — CID 167642995

IUPAC2-(1H-benzimidazol-2-yl)-5-tert-butyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclobutyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(oxolan-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCC(C)(C)c1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1.Cc1ccn(CCc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)n1.O=c1c(CCc2ccc(F)cc2)c(C2CCC2)[nH]n1-c1nc2ccccc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(C2CCCO2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C23H19F3N6O.C22H21FN4O2.C22H21FN4O.C22H23FN4O/c1-14-10-12-31(29-14)13-11-17-20(15-6-8-16(9-7-15)23(24,25)26)30-32(21(17)33)22-27-18-4-2-3-5-19(18)28-22;23-15-10-7-14(8-11-15)9-12-16-20(19-6-3-13-29-19)26-27(21(16)28)22-24-17-4-1-2-5-18(17)25-22;23-16-11-8-14(9-12-16)10-13-17-20(15-4-3-5-15)26-27(21(17)28)22-24-18-6-1-2-7-19(18)25-22;1-22(2,3)19-16(13-10-14-8-11-15(23)12-9-14)20(28)27(26-19)21-24-17-6-4-5-7-18(17)25-21/h2-10,12,30H,11,13H2,1H3,(H,27,28);1-2,4-5,7-8,10-11,19,26H,3,6,9,12-13H2,(H,24,25);1-2,6-9,11-12,15,26H,3-5,10,13H2,(H,24,25);4-9,11-12,26H,10,13H2,1-3H3,(H,24,25)
InChIKeyZGWQUHNFDXHKSQ-UHFFFAOYSA-N
MW1599.76 g/mol
LogP16.79
Rot. Bonds19

About 2-(1H-benzimidazol-2-yl)-5-tert-butyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclobutyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(oxolan-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one

2-(1H-benzimidazol-2-yl)-5-tert-butyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclobutyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(oxolan-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (PubChem CID 167642995) has the molecular formula C89H84F6N18O5 and a molecular weight of 1599.76 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-5-tert-butyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclobutyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(oxolan-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-5-tert-butyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclobutyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(oxolan-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
PubChem CID167642995
Molecular FormulaC89H84F6N18O5
Molecular Weight1599.76 g/mol
Exact Mass1598.68
IUPAC Name2-(1H-benzimidazol-2-yl)-5-tert-butyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclobutyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(oxolan-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
SMILESCC(C)(C)c1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1.Cc1ccn(CCc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)n1.O=c1c(CCc2ccc(F)cc2)c(C2CCC2)[nH]n1-c1nc2ccccc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(C2CCCO2)[nH]n1-c1nc2ccccc2[nH]1
InChIInChI=1S/C23H19F3N6O.C22H21FN4O2.C22H21FN4O.C22H23FN4O/c1-14-10-12-31(29-14)13-11-17-20(15-6-8-16(9-7-15)23(24,25)26)30-32(21(17)33)22-27-18-4-2-3-5-19(18)28-22;23-15-10-7-14(8-11-15)9-12-16-20(19-6-3-13-29-19)26-27(21(16)28)22-24-17-4-1-2-5-18(17)25-22;23-16-11-8-14(9-12-16)10-13-17-20(15-4-3-5-15)26-27(21(17)28)22-24-18-6-1-2-7-19(18)25-22;1-22(2,3)19-16(13-10-14-8-11-15(23)12-9-14)20(28)27(26-19)21-24-17-6-4-5-7-18(17)25-21/h2-10,12,30H,11,13H2,1H3,(H,27,28);1-2,4-5,7-8,10-11,19,26H,3,6,9,12-13H2,(H,24,25);1-2,6-9,11-12,15,26H,3-5,10,13H2,(H,24,25);4-9,11-12,26H,10,13H2,1-3H3,(H,24,25)
InChIKeyZGWQUHNFDXHKSQ-UHFFFAOYSA-N
XLogP16.79
TPSA292.93 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001599.76
LogP ≤ 516.79
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze 2-(1H-benzimidazol-2-yl)-5-tert-butyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclobutyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(oxolan-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one with MolForge

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Related Compounds

5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-amine;N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]acetamide;N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]benzamide;N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]cyclohexanecarboxamide;N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2,6-difluorobenzamide;N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-phenylacetamide;N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2,2,2-trifluoroacetamide;4,5-dimethyl-1H-pyrazole
CID 159887319
5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-amine;N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]acetamide;N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]benzamide;N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]cyclohexanecarboxamide;N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2,6-difluorobenzamide;N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2,2,2-trifluoroacetamide
CID 160624718
5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-amine;N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]acetamide;N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]benzamide;N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]cyclohexanecarboxamide;N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2,6-difluorobenzamide;N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2-phenylacetamide;N-[5-(1H-benzimidazol-2-yl)-1H-pyrazol-4-yl]-2,2,2-trifluoroacetamide
CID 161623773
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-cyclopropyl-4-(oxan-4-ylmethyl)-1H-pyrazol-3-one;2-(6-fluoro-1H-benzimidazol-2-yl)-5-(4-fluorophenyl)-4-(oxan-4-ylmethyl)-1H-pyrazol-3-one;3-(4-fluorophenyl)-4-[2-(oxan-4-yl)ethyl]-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrazol-5-amine;3-(4-fluorophenyl)-4-(2-phenylethyl)-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]pyrazole
CID 167558973
2-(1H-benzimidazol-2-yl)-4-[2-(4-chloropyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(2-methylimidazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(triazol-2-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;benzyl 4-[2-(1H-benzimidazol-2-yl)-3-oxo-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]piperidine-1-carboxylate
CID 167624682
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[3-(4-fluorophenyl)propyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-pyridin-3-yl-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-(oxan-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 167640889
2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(2-methoxyethyl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one;4-[2-(4-fluorophenyl)ethyl]-2-(1H-imidazo[4,5-b]pyridin-2-yl)-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one
CID 167649193

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-5-tert-butyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclobutyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(oxolan-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-5-tert-butyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclobutyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(oxolan-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one (CID 167642995) is 2-(1H-benzimidazol-2-yl)-5-tert-butyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclobutyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(oxolan-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-5-tert-butyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclobutyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(oxolan-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-5-tert-butyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclobutyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(oxolan-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is CC(C)(C)c1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1.Cc1ccn(CCc2c(-c3ccc(C(F)(F)F)cc3)[nH]n(-c3nc4ccccc4[nH]3)c2=O)n1.O=c1c(CCc2ccc(F)cc2)c(C2CCC2)[nH]n1-c1nc2ccccc2[nH]1.O=c1c(CCc2ccc(F)cc2)c(C2CCCO2)[nH]n1-c1nc2ccccc2[nH]1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-5-tert-butyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclobutyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(oxolan-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
The InChIKey is ZGWQUHNFDXHKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O.C22H21FN4O2.C22H21FN4O.C22H23FN4O/c1-14-10-12-31(29-14)13-11-17-20(15-6-8-16(9-7-15)23(24,25)26)30-32(21(17)33)22-27-18-4-2-3-5-19(18)28-22;23-15-10-7-14(8-11-15)9-12-16-20(19-6-3-13-29-19)26-27(21(16)28)22-24-17-4-1-2-5-18(17)25-22;23-16-11-8-14(9-12-16)10-13-17-20(15-4-3-5-15)26-27(21(17)28)22-24-18-6-1-2-7-19(18)25-22;1-22(2,3)19-16(13-10-14-8-11-15(23)12-9-14)20(28)27(26-19)21-24-17-6-4-5-7-18(17)25-21/h2-10,12,30H,11,13H2,1H3,(H,27,28);1-2,4-5,7-8,10-11,19,26H,3,6,9,12-13H2,(H,24,25);1-2,6-9,11-12,15,26H,3-5,10,13H2,(H,24,25);4-9,11-12,26H,10,13H2,1-3H3,(H,24,25).
What are the key properties of 2-(1H-benzimidazol-2-yl)-5-tert-butyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclobutyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(oxolan-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one?
2-(1H-benzimidazol-2-yl)-5-tert-butyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclobutyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(oxolan-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one has a molecular weight of 1599.76 g/mol, XLogP of 16.79, 19 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-5-tert-butyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-5-cyclobutyl-4-[2-(4-fluorophenyl)ethyl]-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-5-(oxolan-2-yl)-1H-pyrazol-3-one;2-(1H-benzimidazol-2-yl)-4-[2-(3-methylpyrazol-1-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 167642995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).