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

C29H36N4O3 — CID 46281061

IUPACtert-butyl 4-[1-(3-methylphenyl)-4-(2-phenylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1cccc(-n2ncc(C(=O)NCCc3ccccc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C29H36N4O3/c1-21-9-8-12-24(19-21)33-26(23-14-17-32(18-15-23)28(35)36-29(2,3)4)25(20-31-33)27(34)30-16-13-22-10-6-5-7-11-22/h5-12,19-20,23H,13-18H2,1-4H3,(H,30,34)
InChIKeyHMABICIDTMCNHM-UHFFFAOYSA-N
MW488.63 g/mol
LogP5.27
Rot. Bonds6

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

tert-butyl 4-[1-(3-methylphenyl)-4-(2-phenylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46281061) has the molecular formula C29H36N4O3 and a molecular weight of 488.63 g/mol. Its IUPAC name is tert-butyl 4-[1-(3-methylphenyl)-4-(2-phenylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3-methylphenyl)-4-(2-phenylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46281061
Molecular FormulaC29H36N4O3
Molecular Weight488.63 g/mol
Exact Mass488.28
IUPAC Nametert-butyl 4-[1-(3-methylphenyl)-4-(2-phenylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCc1cccc(-n2ncc(C(=O)NCCc3ccccc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C29H36N4O3/c1-21-9-8-12-24(19-21)33-26(23-14-17-32(18-15-23)28(35)36-29(2,3)4)25(20-31-33)27(34)30-16-13-22-10-6-5-7-11-22/h5-12,19-20,23H,13-18H2,1-4H3,(H,30,34)
InChIKeyHMABICIDTMCNHM-UHFFFAOYSA-N
XLogP5.27
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3-methylphenyl)-4-(2-phenylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3-methylphenyl)-4-(2-phenylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate (CID 46281061) is tert-butyl 4-[1-(3-methylphenyl)-4-(2-phenylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3-methylphenyl)-4-(2-phenylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3-methylphenyl)-4-(2-phenylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate is Cc1cccc(-n2ncc(C(=O)NCCc3ccccc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[1-(3-methylphenyl)-4-(2-phenylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is HMABICIDTMCNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-21-9-8-12-24(19-21)33-26(23-14-17-32(18-15-23)28(35)36-29(2,3)4)25(20-31-33)27(34)30-16-13-22-10-6-5-7-11-22/h5-12,19-20,23H,13-18H2,1-4H3,(H,30,34).
What are the key properties of tert-butyl 4-[1-(3-methylphenyl)-4-(2-phenylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(3-methylphenyl)-4-(2-phenylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 488.63 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(3-methylphenyl)-4-(2-phenylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46281061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).