tert-butyl 1-methyl-3-piperidin-4-ylpyrazole-5-carboxylate

C14H23N3O2 — CID 125458178

IUPACtert-butyl 1-methyl-3-piperidin-4-ylpyrazole-5-carboxylate
SMILESCn1nc(C2CCNCC2)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23N3O2/c1-14(2,3)19-13(18)12-9-11(16-17(12)4)10-5-7-15-8-6-10/h9-10,15H,5-8H2,1-4H3
InChIKeyPOOIQDYGURZNPJ-UHFFFAOYSA-N
MW265.36 g/mol
LogP1.84
Rot. Bonds2

About tert-butyl 1-methyl-3-piperidin-4-ylpyrazole-5-carboxylate

tert-butyl 1-methyl-3-piperidin-4-ylpyrazole-5-carboxylate (PubChem CID 125458178) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is tert-butyl 1-methyl-3-piperidin-4-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methyl-3-piperidin-4-ylpyrazole-5-carboxylate
PubChem CID125458178
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Nametert-butyl 1-methyl-3-piperidin-4-ylpyrazole-5-carboxylate
SMILESCn1nc(C2CCNCC2)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23N3O2/c1-14(2,3)19-13(18)12-9-11(16-17(12)4)10-5-7-15-8-6-10/h9-10,15H,5-8H2,1-4H3
InChIKeyPOOIQDYGURZNPJ-UHFFFAOYSA-N
XLogP1.84
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-methyl-3-piperidin-4-ylpyrazole-5-carboxylate?
The IUPAC name of tert-butyl 1-methyl-3-piperidin-4-ylpyrazole-5-carboxylate (CID 125458178) is tert-butyl 1-methyl-3-piperidin-4-ylpyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 1-methyl-3-piperidin-4-ylpyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 1-methyl-3-piperidin-4-ylpyrazole-5-carboxylate is Cn1nc(C2CCNCC2)cc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 1-methyl-3-piperidin-4-ylpyrazole-5-carboxylate?
The InChIKey is POOIQDYGURZNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-14(2,3)19-13(18)12-9-11(16-17(12)4)10-5-7-15-8-6-10/h9-10,15H,5-8H2,1-4H3.
What are the key properties of tert-butyl 1-methyl-3-piperidin-4-ylpyrazole-5-carboxylate?
tert-butyl 1-methyl-3-piperidin-4-ylpyrazole-5-carboxylate has a molecular weight of 265.36 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methyl-3-piperidin-4-ylpyrazole-5-carboxylate is sourced from PubChem (CID 125458178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).