tert-butyl 4-[1-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate

C29H36N4O4 — CID 46281635

IUPACtert-butyl 4-[1-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOc1ccccc1NC(=O)c1cnn(-c2ccc(C)cc2C)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H36N4O4/c1-19-11-12-24(20(2)17-19)33-26(21-13-15-32(16-14-21)28(35)37-29(3,4)5)22(18-30-33)27(34)31-23-9-7-8-10-25(23)36-6/h7-12,17-18,21H,13-16H2,1-6H3,(H,31,34)
InChIKeyACVWXJYOTGERSI-UHFFFAOYSA-N
MW504.63 g/mol
LogP5.86
Rot. Bonds5

About tert-butyl 4-[1-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46281635) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is tert-butyl 4-[1-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46281635
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Nametert-butyl 4-[1-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOc1ccccc1NC(=O)c1cnn(-c2ccc(C)cc2C)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H36N4O4/c1-19-11-12-24(20(2)17-19)33-26(21-13-15-32(16-14-21)28(35)37-29(3,4)5)22(18-30-33)27(34)31-23-9-7-8-10-25(23)36-6/h7-12,17-18,21H,13-16H2,1-6H3,(H,31,34)
InChIKeyACVWXJYOTGERSI-UHFFFAOYSA-N
XLogP5.86
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 5-[[1-(2,4-dimethylphenyl)-5-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazole-4-carbonyl]amino]benzene-1,3-dicarboxylate
CID 46281568
tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2-methylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281147
tert-butyl 4-[1-(2,4-dimethylphenyl)-4-(4-methylpiperidine-1-carbonyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281589
tert-butyl 4-[1-(3,4-dimethylphenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46256639
tert-butyl 4-[1-(2,4-difluorophenyl)-4-[(2,5-dimethoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281139
tert-butyl 4-[1-(4-chlorophenyl)-4-[(2,4-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46256692
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-[(2-ethoxyphenyl)carbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
CID 46350628
tert-butyl 4-[4-[(3-methoxyphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281029
tert-butyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281049
tert-butyl 4-[1-(4-chlorophenyl)-4-[(2,5-dimethylphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46256691

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (CID 46281635) is tert-butyl 4-[1-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is COc1ccccc1NC(=O)c1cnn(-c2ccc(C)cc2C)c1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is ACVWXJYOTGERSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-19-11-12-24(20(2)17-19)33-26(21-13-15-32(16-14-21)28(35)37-29(3,4)5)22(18-30-33)27(34)31-23-9-7-8-10-25(23)36-6/h7-12,17-18,21H,13-16H2,1-6H3,(H,31,34).
What are the key properties of tert-butyl 4-[1-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 504.63 g/mol, XLogP of 5.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2,4-dimethylphenyl)-4-[(2-methoxyphenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46281635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).