tert-butyl 4-[4-[(4-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate

C28H34N4O4 — CID 122175656

IUPACtert-butyl 4-[4-[(4-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C28H34N4O4/c1-28(2,3)36-27(34)31-16-14-21(15-17-31)25-24(19-30-32(25)22-8-6-5-7-9-22)26(33)29-18-20-10-12-23(35-4)13-11-20/h5-13,19,21H,14-18H2,1-4H3,(H,29,33)
InChIKeyJMLRNJPUGLSZCB-UHFFFAOYSA-N
MW490.60 g/mol
LogP4.93
Rot. Bonds6

About tert-butyl 4-[4-[(4-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(4-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 122175656) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is tert-butyl 4-[4-[(4-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(4-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
PubChem CID122175656
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Nametert-butyl 4-[4-[(4-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C28H34N4O4/c1-28(2,3)36-27(34)31-16-14-21(15-17-31)25-24(19-30-32(25)22-8-6-5-7-9-22)26(33)29-18-20-10-12-23(35-4)13-11-20/h5-13,19,21H,14-18H2,1-4H3,(H,29,33)
InChIKeyJMLRNJPUGLSZCB-UHFFFAOYSA-N
XLogP4.93
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[4-[(3-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
CID 46281317
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-[2-(2,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281245
tert-butyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281049
tert-butyl 4-[4-[(4-fluorophenyl)carbamoyl]-1-(4-methoxyphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281184
tert-butyl 4-[1-(3-methylphenyl)-4-(2-phenylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281061
tert-butyl 4-[1-phenyl-4-[(3,4,5-trimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46253466
tert-butyl 4-[1-(4-methoxyphenyl)-4-[(2,3,5,6-tetrafluorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281236
tert-butyl 4-[4-(2-methoxyethylcarbamoyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280959
tert-butyl 4-[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)-1-(4-chlorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281086
tert-butyl 4-[1-(2-chlorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280427
tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280535

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(4-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(4-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate (CID 122175656) is tert-butyl 4-[4-[(4-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(4-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(4-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate is COc1ccc(CNC(=O)c2cnn(-c3ccccc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[(4-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is JMLRNJPUGLSZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-28(2,3)36-27(34)31-16-14-21(15-17-31)25-24(19-30-32(25)22-8-6-5-7-9-22)26(33)29-18-20-10-12-23(35-4)13-11-20/h5-13,19,21H,14-18H2,1-4H3,(H,29,33).
What are the key properties of tert-butyl 4-[4-[(4-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(4-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 490.60 g/mol, XLogP of 4.93, 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-[(4-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 122175656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).