tert-butyl 3-[[4-(2-cyanophenoxy)pyrazol-1-yl]methyl]piperidine-1-carboxylate

C21H26N4O3 — CID 166174676

IUPACtert-butyl 3-[[4-(2-cyanophenoxy)pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cn2cc(Oc3ccccc3C#N)cn2)C1
InChIInChI=1S/C21H26N4O3/c1-21(2,3)28-20(26)24-10-6-7-16(13-24)14-25-15-18(12-23-25)27-19-9-5-4-8-17(19)11-22/h4-5,8-9,12,15-16H,6-7,10,13-14H2,1-3H3
InChIKeyPSPRPORICOGZMX-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.19
Rot. Bonds4

About tert-butyl 3-[[4-(2-cyanophenoxy)pyrazol-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 3-[[4-(2-cyanophenoxy)pyrazol-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 166174676) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl 3-[[4-(2-cyanophenoxy)pyrazol-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(2-cyanophenoxy)pyrazol-1-yl]methyl]piperidine-1-carboxylate
PubChem CID166174676
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Nametert-butyl 3-[[4-(2-cyanophenoxy)pyrazol-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cn2cc(Oc3ccccc3C#N)cn2)C1
InChIInChI=1S/C21H26N4O3/c1-21(2,3)28-20(26)24-10-6-7-16(13-24)14-25-15-18(12-23-25)27-19-9-5-4-8-17(19)11-22/h4-5,8-9,12,15-16H,6-7,10,13-14H2,1-3H3
InChIKeyPSPRPORICOGZMX-UHFFFAOYSA-N
XLogP4.19
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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tert-butyl (3R)-3-[[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 155740342
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CID 75260817
tert-butyl (3R)-3-[(1,3-dioxoisoindol-2-yl)methyl]piperidine-1-carboxylate
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CID 121208608
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
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tert-butyl (3R)-3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 175699659
tert-butyl (3S)-3-[[2-(2-cyanophenoxy)acetyl]amino]pyrrolidine-1-carboxylate
CID 96510525
tert-butyl (3S)-3-[(3-methoxyquinoxalin-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97168352
tert-butyl (3S)-3-[(3-cyano-2-pyridinyl)oxy]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(2-cyanophenoxy)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(2-cyanophenoxy)pyrazol-1-yl]methyl]piperidine-1-carboxylate (CID 166174676) is tert-butyl 3-[[4-(2-cyanophenoxy)pyrazol-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(2-cyanophenoxy)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(2-cyanophenoxy)pyrazol-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Cn2cc(Oc3ccccc3C#N)cn2)C1.
What is the InChIKey of tert-butyl 3-[[4-(2-cyanophenoxy)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is PSPRPORICOGZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-21(2,3)28-20(26)24-10-6-7-16(13-24)14-25-15-18(12-23-25)27-19-9-5-4-8-17(19)11-22/h4-5,8-9,12,15-16H,6-7,10,13-14H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-(2-cyanophenoxy)pyrazol-1-yl]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[4-(2-cyanophenoxy)pyrazol-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(2-cyanophenoxy)pyrazol-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 166174676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).