tert-butyl 3-[(4-piperidin-4-ylpyrazol-1-yl)methyl]azetidine-1-carboxylate

C17H28N4O2 — CID 122240953

IUPACtert-butyl 3-[(4-piperidin-4-ylpyrazol-1-yl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cn2cc(C3CCNCC3)cn2)C1
InChIInChI=1S/C17H28N4O2/c1-17(2,3)23-16(22)20-9-13(10-20)11-21-12-15(8-19-21)14-4-6-18-7-5-14/h8,12-14,18H,4-7,9-11H2,1-3H3
InChIKeyPZNKQEBVZRKQTR-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.22
Rot. Bonds3

About tert-butyl 3-[(4-piperidin-4-ylpyrazol-1-yl)methyl]azetidine-1-carboxylate

tert-butyl 3-[(4-piperidin-4-ylpyrazol-1-yl)methyl]azetidine-1-carboxylate (PubChem CID 122240953) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is tert-butyl 3-[(4-piperidin-4-ylpyrazol-1-yl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-piperidin-4-ylpyrazol-1-yl)methyl]azetidine-1-carboxylate
PubChem CID122240953
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Nametert-butyl 3-[(4-piperidin-4-ylpyrazol-1-yl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cn2cc(C3CCNCC3)cn2)C1
InChIInChI=1S/C17H28N4O2/c1-17(2,3)23-16(22)20-9-13(10-20)11-21-12-15(8-19-21)14-4-6-18-7-5-14/h8,12-14,18H,4-7,9-11H2,1-3H3
InChIKeyPZNKQEBVZRKQTR-UHFFFAOYSA-N
XLogP2.22
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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4-[1-(2-methylprop-2-enyl)pyrazol-4-yl]piperidine
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methyl 3-[(4-bromopyrazol-1-yl)methyl]azetidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-piperidin-4-ylpyrazol-1-yl)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-piperidin-4-ylpyrazol-1-yl)methyl]azetidine-1-carboxylate (CID 122240953) is tert-butyl 3-[(4-piperidin-4-ylpyrazol-1-yl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-piperidin-4-ylpyrazol-1-yl)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-piperidin-4-ylpyrazol-1-yl)methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Cn2cc(C3CCNCC3)cn2)C1.
What is the InChIKey of tert-butyl 3-[(4-piperidin-4-ylpyrazol-1-yl)methyl]azetidine-1-carboxylate?
The InChIKey is PZNKQEBVZRKQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-17(2,3)23-16(22)20-9-13(10-20)11-21-12-15(8-19-21)14-4-6-18-7-5-14/h8,12-14,18H,4-7,9-11H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-piperidin-4-ylpyrazol-1-yl)methyl]azetidine-1-carboxylate?
tert-butyl 3-[(4-piperidin-4-ylpyrazol-1-yl)methyl]azetidine-1-carboxylate has a molecular weight of 320.44 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-piperidin-4-ylpyrazol-1-yl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 122240953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).