tert-butyl 3-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyrrolidine-1-carboxylate

C28H32FN5O3 — CID 155925084

IUPACtert-butyl 3-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)C1
InChIInChI=1S/C28H32FN5O3/c1-28(2,3)37-27(36)33-15-14-19(17-33)16-24-21(13-10-18-8-11-20(29)12-9-18)25(35)34(32-24)26-30-22-6-4-5-7-23(22)31-26/h4-9,11-12,19,32H,10,13-17H2,1-3H3,(H,30,31)
InChIKeyMNEJEFNMAFAEQW-UHFFFAOYSA-N
MW505.59 g/mol
LogP4.77
Rot. Bonds6

About tert-butyl 3-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 155925084) has the molecular formula C28H32FN5O3 and a molecular weight of 505.59 g/mol. Its IUPAC name is tert-butyl 3-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID155925084
Molecular FormulaC28H32FN5O3
Molecular Weight505.59 g/mol
Exact Mass505.25
IUPAC Nametert-butyl 3-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)C1
InChIInChI=1S/C28H32FN5O3/c1-28(2,3)37-27(36)33-15-14-19(17-33)16-24-21(13-10-18-8-11-20(29)12-9-18)25(35)34(32-24)26-30-22-6-4-5-7-23(22)31-26/h4-9,11-12,19,32H,10,13-17H2,1-3H3,(H,30,31)
InChIKeyMNEJEFNMAFAEQW-UHFFFAOYSA-N
XLogP4.77
TPSA96.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

1-(1H-benzimidazol-2-yl)-4-benzyl-3-methyl-1H-pyrazol-5-ol
CID 1948735
Kdm4-IN-3
CID 25097317
Huhs015
CID 71696702
4-benzyl-5-methyl-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-3-one
CID 76317799
4-[(4-fluorophenyl)methyl]-5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one
CID 76321508
2-(1H-benzimidazol-2-yl)-4-[(4-fluorophenyl)methyl]-5-methyl-1H-pyrazol-3-one
CID 76332353
2-(1H-benzimidazol-2-yl)-5-methyl-4-[(4-phenylphenyl)methyl]-1H-pyrazol-3-one
CID 76332354
2-(1H-benzimidazol-2-yl)-5-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
CID 76335981
5-methyl-2-(6-methyl-1H-benzimidazol-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazol-3-one
CID 76335984
(4E)-2-(1H-benzimidazol-2-yl)-5-methyl-4-{[(4-methylphenyl)amino]methylidene}-2,4-dihydro-3H-pyrazol-3-one
CID 4546004
1-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazol-5-ol
CID 6463664
1-(1H-benzimidazol-2-yl)-4-(4-tert-butylbenzyl)-3-methyl-1H-pyrazol-5-ol
CID 16420753

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyrrolidine-1-carboxylate (CID 155925084) is tert-butyl 3-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2[nH]n(-c3nc4ccccc4[nH]3)c(=O)c2CCc2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl 3-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is MNEJEFNMAFAEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O3/c1-28(2,3)37-27(36)33-15-14-19(17-33)16-24-21(13-10-18-8-11-20(29)12-9-18)25(35)34(32-24)26-30-22-6-4-5-7-23(22)31-26/h4-9,11-12,19,32H,10,13-17H2,1-3H3,(H,30,31).
What are the key properties of tert-butyl 3-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 505.59 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155925084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).