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

C20H27N3O3 — CID 3578705

IUPACtert-butyl 4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOc1ccc(-c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)[nH]n2)cc1
InChIInChI=1S/C20H27N3O3/c1-20(2,3)26-19(24)23-11-9-15(10-12-23)18-13-17(21-22-18)14-5-7-16(25-4)8-6-14/h5-8,13,15H,9-12H2,1-4H3,(H,21,22)
InChIKeyAJLZSYJLIJMGPT-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.20
Rot. Bonds3

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

tert-butyl 4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 3578705) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID3578705
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Nametert-butyl 4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOc1ccc(-c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)[nH]n2)cc1
InChIInChI=1S/C20H27N3O3/c1-20(2,3)26-19(24)23-11-9-15(10-12-23)18-13-17(21-22-18)14-5-7-16(25-4)8-6-14/h5-8,13,15H,9-12H2,1-4H3,(H,21,22)
InChIKeyAJLZSYJLIJMGPT-UHFFFAOYSA-N
XLogP4.20
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate (CID 3578705) is tert-butyl 4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate is COc1ccc(-c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)[nH]n2)cc1.
What is the InChIKey of tert-butyl 4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is AJLZSYJLIJMGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-20(2,3)26-19(24)23-11-9-15(10-12-23)18-13-17(21-22-18)14-5-7-16(25-4)8-6-14/h5-8,13,15H,9-12H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl 4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 3578705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).