tert-butyl 4-[4-(2-methoxyethylcarbamoyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate

C24H34N4O4 — CID 46280959

IUPACtert-butyl 4-[4-(2-methoxyethylcarbamoyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOCCNC(=O)c1cnn(-c2ccc(C)cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H34N4O4/c1-17-6-8-19(9-7-17)28-21(20(16-26-28)22(29)25-12-15-31-5)18-10-13-27(14-11-18)23(30)32-24(2,3)4/h6-9,16,18H,10-15H2,1-5H3,(H,25,29)
InChIKeyYIXFYXAOWJNHDW-UHFFFAOYSA-N
MW442.56 g/mol
LogP3.67
Rot. Bonds6

About tert-butyl 4-[4-(2-methoxyethylcarbamoyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[4-(2-methoxyethylcarbamoyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46280959) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-methoxyethylcarbamoyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-methoxyethylcarbamoyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46280959
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Nametert-butyl 4-[4-(2-methoxyethylcarbamoyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOCCNC(=O)c1cnn(-c2ccc(C)cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H34N4O4/c1-17-6-8-19(9-7-17)28-21(20(16-26-28)22(29)25-12-15-31-5)18-10-13-27(14-11-18)23(30)32-24(2,3)4/h6-9,16,18H,10-15H2,1-5H3,(H,25,29)
InChIKeyYIXFYXAOWJNHDW-UHFFFAOYSA-N
XLogP3.67
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280535
tert-butyl 4-[1-(2-chlorophenyl)-4-(2-methoxyethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281345
tert-butyl 4-[1-(4-methoxyphenyl)-4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281244
tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46253477
tert-butyl 4-[4-[[(3R)-1-cyclopentylpyrrolidin-3-yl]methylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 92504831
tert-butyl 4-[4-[2-(2,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281245
tert-butyl 4-[1-(3-methylphenyl)-4-(2-phenylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281061
tert-butyl 4-[1-(4-fluorophenyl)-4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281471
tert-butyl 4-[4-[[4-(cyanomethyl)phenyl]carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280945
tert-butyl 4-[1-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46256691
tert-butyl 4-[4-[(3-chlorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280948
tert-butyl 4-[1-(3,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46256639

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-methoxyethylcarbamoyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(2-methoxyethylcarbamoyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate (CID 46280959) is tert-butyl 4-[4-(2-methoxyethylcarbamoyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(2-methoxyethylcarbamoyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(2-methoxyethylcarbamoyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate is COCCNC(=O)c1cnn(-c2ccc(C)cc2)c1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-(2-methoxyethylcarbamoyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is YIXFYXAOWJNHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O4/c1-17-6-8-19(9-7-17)28-21(20(16-26-28)22(29)25-12-15-31-5)18-10-13-27(14-11-18)23(30)32-24(2,3)4/h6-9,16,18H,10-15H2,1-5H3,(H,25,29).
What are the key properties of tert-butyl 4-[4-(2-methoxyethylcarbamoyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-(2-methoxyethylcarbamoyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 442.56 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-methoxyethylcarbamoyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46280959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).