tert-butyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate

C29H36N4O4 — CID 46281049

IUPACtert-butyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOc1ccccc1CNC(=O)c1cnn(-c2cccc(C)c2)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H36N4O4/c1-20-9-8-11-23(17-20)33-26(21-13-15-32(16-14-21)28(35)37-29(2,3)4)24(19-31-33)27(34)30-18-22-10-6-7-12-25(22)36-5/h6-12,17,19,21H,13-16,18H2,1-5H3,(H,30,34)
InChIKeyKBIBKBRMUSVCJB-UHFFFAOYSA-N
MW504.63 g/mol
LogP5.23
Rot. Bonds6

About tert-butyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46281049) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46281049
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Nametert-butyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOc1ccccc1CNC(=O)c1cnn(-c2cccc(C)c2)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H36N4O4/c1-20-9-8-11-23(17-20)33-26(21-13-15-32(16-14-21)28(35)37-29(2,3)4)24(19-31-33)27(34)30-18-22-10-6-7-12-25(22)36-5/h6-12,17,19,21H,13-16,18H2,1-5H3,(H,30,34)
InChIKeyKBIBKBRMUSVCJB-UHFFFAOYSA-N
XLogP5.23
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[1-(3-methylphenyl)-4-(2-phenylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281061
tert-butyl 4-[4-[(3-methoxyphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281029
tert-butyl 4-[4-[(3-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
CID 46281317
tert-butyl 4-[4-[(4-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
CID 122175656
tert-butyl 4-[4-[(3-ethylphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281052
tert-butyl 4-[1-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281635
tert-butyl 4-[4-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280535
tert-butyl 4-[1-phenyl-4-[(3,4,5-trimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46253466
tert-butyl 4-[4-(2-methoxyethylcarbamoyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280959
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-chlorophenyl)-4-(2-pyrrolidin-1-ylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280505
tert-butyl 4-[1-(3-chlorophenyl)-4-(2-piperidin-1-ylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280506

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate (CID 46281049) is tert-butyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate is COc1ccccc1CNC(=O)c1cnn(-c2cccc(C)c2)c1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is KBIBKBRMUSVCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-20-9-8-11-23(17-20)33-26(21-13-15-32(16-14-21)28(35)37-29(2,3)4)24(19-31-33)27(34)30-18-22-10-6-7-12-25(22)36-5/h6-12,17,19,21H,13-16,18H2,1-5H3,(H,30,34).
What are the key properties of tert-butyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 504.63 g/mol, XLogP of 5.23, 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-methoxyphenyl)methylcarbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46281049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).