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

C27H30FN5O3 — CID 155925448

IUPACtert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1
InChIInChI=1S/C27H30FN5O3/c1-27(2,3)36-26(35)32-16-6-9-22(32)23-19(15-12-17-10-13-18(28)14-11-17)24(34)33(31-23)25-29-20-7-4-5-8-21(20)30-25/h4-5,7-8,10-11,13-14,22,31H,6,9,12,15-16H2,1-3H3,(H,29,30)
InChIKeyGKFRVGNZPLEMHB-UHFFFAOYSA-N
MW491.57 g/mol
LogP5.04
Rot. Bonds5

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

tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate (PubChem CID 155925448) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
PubChem CID155925448
Molecular FormulaC27H30FN5O3
Molecular Weight491.57 g/mol
Exact Mass491.23
IUPAC Nametert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1
InChIInChI=1S/C27H30FN5O3/c1-27(2,3)36-26(35)32-16-6-9-22(32)23-19(15-12-17-10-13-18(28)14-11-17)24(34)33(31-23)25-29-20-7-4-5-8-21(20)30-25/h4-5,7-8,10-11,13-14,22,31H,6,9,12,15-16H2,1-3H3,(H,29,30)
InChIKeyGKFRVGNZPLEMHB-UHFFFAOYSA-N
XLogP5.04
TPSA96.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.57
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

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-2-(6-tert-butyl-1H-benzimidazol-2-yl)-5-methyl-1H-pyrazol-3-one
CID 76310592
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
4-benzyl-5-methyl-2-(6-phenyl-1H-benzimidazol-2-yl)-1H-pyrazol-3-one
CID 76325111
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
6-(2-amino-3H-benzimidazol-5-yl)-5-methyl-2-phenyl-3-piperidin-1-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 134307705

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate (CID 155925448) is tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1CCc1ccc(F)cc1.
What is the InChIKey of tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate?
The InChIKey is GKFRVGNZPLEMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-27(2,3)36-26(35)32-16-6-9-22(32)23-19(15-12-17-10-13-18(28)14-11-17)24(34)33(31-23)25-29-20-7-4-5-8-21(20)30-25/h4-5,7-8,10-11,13-14,22,31H,6,9,12,15-16H2,1-3H3,(H,29,30).
What are the key properties of tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate has a molecular weight of 491.57 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(1H-benzimidazol-2-yl)-4-[2-(4-fluorophenyl)ethyl]-3-oxo-1H-pyrazol-5-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155925448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).