tert-butyl (3R)-3-benzyl-4-[1-(2-hydroxyethyl)-4,5-diphenylpyrazole-3-carbonyl]piperazine-1-carboxylate

C34H38N4O4 — CID 59324794

IUPACtert-butyl (3R)-3-benzyl-4-[1-(2-hydroxyethyl)-4,5-diphenylpyrazole-3-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2nn(CCO)c(-c3ccccc3)c2-c2ccccc2)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C34H38N4O4/c1-34(2,3)42-33(41)36-19-20-37(28(24-36)23-25-13-7-4-8-14-25)32(40)30-29(26-15-9-5-10-16-26)31(38(35-30)21-22-39)27-17-11-6-12-18-27/h4-18,28,39H,19-24H2,1-3H3/t28-/m1/s1
InChIKeyJXSXEIYDDVKWBN-MUUNZHRXSA-N
MW566.70 g/mol
LogP5.51
Rot. Bonds7

About tert-butyl (3R)-3-benzyl-4-[1-(2-hydroxyethyl)-4,5-diphenylpyrazole-3-carbonyl]piperazine-1-carboxylate

tert-butyl (3R)-3-benzyl-4-[1-(2-hydroxyethyl)-4,5-diphenylpyrazole-3-carbonyl]piperazine-1-carboxylate (PubChem CID 59324794) has the molecular formula C34H38N4O4 and a molecular weight of 566.70 g/mol. Its IUPAC name is tert-butyl (3R)-3-benzyl-4-[1-(2-hydroxyethyl)-4,5-diphenylpyrazole-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-benzyl-4-[1-(2-hydroxyethyl)-4,5-diphenylpyrazole-3-carbonyl]piperazine-1-carboxylate
PubChem CID59324794
Molecular FormulaC34H38N4O4
Molecular Weight566.70 g/mol
Exact Mass566.29
IUPAC Nametert-butyl (3R)-3-benzyl-4-[1-(2-hydroxyethyl)-4,5-diphenylpyrazole-3-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2nn(CCO)c(-c3ccccc3)c2-c2ccccc2)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C34H38N4O4/c1-34(2,3)42-33(41)36-19-20-37(28(24-36)23-25-13-7-4-8-14-25)32(40)30-29(26-15-9-5-10-16-26)31(38(35-30)21-22-39)27-17-11-6-12-18-27/h4-18,28,39H,19-24H2,1-3H3/t28-/m1/s1
InChIKeyJXSXEIYDDVKWBN-MUUNZHRXSA-N
XLogP5.51
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.70
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-3-benzyl-4-[1-(2-hydroxyethyl)-4,5-diphenylpyrazole-3-carbonyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-benzyl-4-[1-(4-hydroxyphenyl)-5-phenyltriazole-4-carbonyl]piperazine-1-carboxylate
CID 59324900
tert-butyl (3R)-3-benzyl-4-[5-phenyl-1-[(3S)-pyrrolidin-3-yl]imidazole-4-carbonyl]piperazine-1-carboxylate
CID 59324519
tert-butyl (3R)-3-benzyl-4-[1-[2-hydroxy-2-(hydroxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 86631857
tert-butyl (3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-phenylheptan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 59325116
tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 59324896
tert-butyl (3R)-3-benzyl-4-[1-[2-(cyclobutyloxymethyl)-2-hydroxycyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 90768958
tert-butyl (3R)-3-benzyl-4-[1-(2-oxo-1-thiophen-2-ylazepan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 59324539
tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-1-methoxycarbonyl-4-(methoxymethyl)piperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate;tert-butyl (3R)-3-benzyl-4-[1-[4-hydroxy-4-(methoxymethyl)-1-phenylmethoxycarbonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 159413993
ditert-butyl (2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylate
CID 59325118
tert-butyl (3R)-3-benzyl-4-[1-[1-(2-oxocycloheptyl)-5-phenylimidazol-4-yl]ethenyl]piperazine-1-carboxylate
CID 70313642
tert-butyl (3R)-3-benzyl-4-[1-[1-(5-methoxycarbonylfuran-2-yl)sulfonylpiperidin-3-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
CID 59324777
(3R)-3-benzyl-4-[1-[(2S)-3-hydroxy-3-methylbutan-2-yl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68665283

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-benzyl-4-[1-(2-hydroxyethyl)-4,5-diphenylpyrazole-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-benzyl-4-[1-(2-hydroxyethyl)-4,5-diphenylpyrazole-3-carbonyl]piperazine-1-carboxylate (CID 59324794) is tert-butyl (3R)-3-benzyl-4-[1-(2-hydroxyethyl)-4,5-diphenylpyrazole-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-benzyl-4-[1-(2-hydroxyethyl)-4,5-diphenylpyrazole-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-benzyl-4-[1-(2-hydroxyethyl)-4,5-diphenylpyrazole-3-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2nn(CCO)c(-c3ccccc3)c2-c2ccccc2)[C@H](Cc2ccccc2)C1.
What is the InChIKey of tert-butyl (3R)-3-benzyl-4-[1-(2-hydroxyethyl)-4,5-diphenylpyrazole-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is JXSXEIYDDVKWBN-MUUNZHRXSA-N. The full InChI is InChI=1S/C34H38N4O4/c1-34(2,3)42-33(41)36-19-20-37(28(24-36)23-25-13-7-4-8-14-25)32(40)30-29(26-15-9-5-10-16-26)31(38(35-30)21-22-39)27-17-11-6-12-18-27/h4-18,28,39H,19-24H2,1-3H3/t28-/m1/s1.
What are the key properties of tert-butyl (3R)-3-benzyl-4-[1-(2-hydroxyethyl)-4,5-diphenylpyrazole-3-carbonyl]piperazine-1-carboxylate?
tert-butyl (3R)-3-benzyl-4-[1-(2-hydroxyethyl)-4,5-diphenylpyrazole-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 566.70 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-benzyl-4-[1-(2-hydroxyethyl)-4,5-diphenylpyrazole-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 59324794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).