tert-butyl 4-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]piperidine-1-carboxylate

C26H36N4O3 — CID 52731232

IUPACtert-butyl 4-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]piperidine-1-carboxylate
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)c2C)cc1
InChIInChI=1S/C26H36N4O3/c1-18-7-9-21(10-8-18)17-30-20(3)23(19(2)28-30)11-12-24(31)27-22-13-15-29(16-14-22)25(32)33-26(4,5)6/h7-12,22H,13-17H2,1-6H3,(H,27,31)/b12-11+
InChIKeyWWKOVUWBZTYODO-VAWYXSNFSA-N
MW452.60 g/mol
LogP4.39
Rot. Bonds5

About tert-butyl 4-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]piperidine-1-carboxylate (PubChem CID 52731232) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is tert-butyl 4-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]piperidine-1-carboxylate
PubChem CID52731232
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Nametert-butyl 4-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]piperidine-1-carboxylate
SMILESCc1ccc(Cn2nc(C)c(/C=C/C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)c2C)cc1
InChIInChI=1S/C26H36N4O3/c1-18-7-9-21(10-8-18)17-30-20(3)23(19(2)28-30)11-12-24(31)27-22-13-15-29(16-14-22)25(32)33-26(4,5)6/h7-12,22H,13-17H2,1-6H3,(H,27,31)/b12-11+
InChIKeyWWKOVUWBZTYODO-VAWYXSNFSA-N
XLogP4.39
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-(4-methylphenyl)prop-2-enoylamino]piperidine-1-carboxylate
CID 76868527
tert-butyl 4-[(4-methylphenyl)methylcarbamoylamino]piperidine-1-carboxylate
CID 108899188
3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoic acid
CID 3838115
3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 78767563
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] (E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 30511164
tert-butyl 4-[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]piperazine-1-carboxylate
CID 46512346
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-1-carboxylate
CID 76868532
tert-butyl 4-[3-(furan-2-yl)prop-2-enoylamino]piperidine-1-carboxylate
CID 76868546
tert-butyl 4-[[2-(4-methylphenyl)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 51093785
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-(2-iodophenyl)prop-2-enamide
CID 26274134
tert-butyl 3-methyl-1-[(4-methylphenyl)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate
CID 130214336
tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960869

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]piperidine-1-carboxylate (CID 52731232) is tert-butyl 4-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]piperidine-1-carboxylate is Cc1ccc(Cn2nc(C)c(/C=C/C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)c2C)cc1.
What is the InChIKey of tert-butyl 4-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]piperidine-1-carboxylate?
The InChIKey is WWKOVUWBZTYODO-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-18-7-9-21(10-8-18)17-30-20(3)23(19(2)28-30)11-12-24(31)27-22-13-15-29(16-14-22)25(32)33-26(4,5)6/h7-12,22H,13-17H2,1-6H3,(H,27,31)/b12-11+.
What are the key properties of tert-butyl 4-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]piperidine-1-carboxylate has a molecular weight of 452.60 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 52731232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).