tert-butyl 4-[4-[(2-ethoxyphenyl)carbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate

C28H34N4O4 — CID 46350628

IUPACtert-butyl 4-[4-[(2-ethoxyphenyl)carbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
SMILESCCOc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H34N4O4/c1-5-35-24-14-10-9-13-23(24)30-26(33)22-19-29-32(21-11-7-6-8-12-21)25(22)20-15-17-31(18-16-20)27(34)36-28(2,3)4/h6-14,19-20H,5,15-18H2,1-4H3,(H,30,33)
InChIKeyUHWBQHUFMLVESW-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.64
Rot. Bonds6

About tert-butyl 4-[4-[(2-ethoxyphenyl)carbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(2-ethoxyphenyl)carbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46350628) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2-ethoxyphenyl)carbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2-ethoxyphenyl)carbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46350628
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Nametert-butyl 4-[4-[(2-ethoxyphenyl)carbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
SMILESCCOc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C28H34N4O4/c1-5-35-24-14-10-9-13-23(24)30-26(33)22-19-29-32(21-11-7-6-8-12-21)25(22)20-15-17-31(18-16-20)27(34)36-28(2,3)4/h6-14,19-20H,5,15-18H2,1-4H3,(H,30,33)
InChIKeyUHWBQHUFMLVESW-UHFFFAOYSA-N
XLogP5.64
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[1-phenyl-4-[(3,4,5-trimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46253466
tert-butyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 6622599
tert-butyl 4-[1-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281635
tert-butyl 4-[1-(4-chlorophenyl)-4-(pyridin-2-ylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281099
tert-butyl 4-[1-(3,4-dimethylphenyl)-4-[(2-fluorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280998
tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-ethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281116
tert-butyl 4-[4-[(4-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
CID 122175656
1-(4-fluorophenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carboxylic acid
CID 67976230
tert-butyl 4-[4-[(5-chloro-2-methoxyphenyl)carbamoyl]-1-(4-chlorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46350696
N-(2-ethoxyphenyl)-1-(3-methylphenyl)-5-piperidin-4-ylpyrazole-4-carboxamide
CID 20953879
tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46253477
N-(2-ethoxyphenyl)-1-(3-methylphenyl)-5-piperidin-4-ylpyrazole-4-carboxamide;hydrochloride
CID 146059792

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2-ethoxyphenyl)carbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2-ethoxyphenyl)carbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate (CID 46350628) is tert-butyl 4-[4-[(2-ethoxyphenyl)carbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2-ethoxyphenyl)carbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2-ethoxyphenyl)carbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate is CCOc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-[(2-ethoxyphenyl)carbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is UHWBQHUFMLVESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-5-35-24-14-10-9-13-23(24)30-26(33)22-19-29-32(21-11-7-6-8-12-21)25(22)20-15-17-31(18-16-20)27(34)36-28(2,3)4/h6-14,19-20H,5,15-18H2,1-4H3,(H,30,33).
What are the key properties of tert-butyl 4-[4-[(2-ethoxyphenyl)carbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(2-ethoxyphenyl)carbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 490.60 g/mol, XLogP of 5.64, 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-ethoxyphenyl)carbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46350628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).