tert-butyl 4-(5-cyanopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate

C14H19FN4O2 — CID 150869971

IUPACtert-butyl 4-(5-cyanopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nccc2C#N)C(F)C1
InChIInChI=1S/C14H19FN4O2/c1-14(2,3)21-13(20)18-7-5-12(11(15)9-18)19-10(8-16)4-6-17-19/h4,6,11-12H,5,7,9H2,1-3H3
InChIKeyKTVDMBSOEIRSLG-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.27
Rot. Bonds1

About tert-butyl 4-(5-cyanopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate

tert-butyl 4-(5-cyanopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate (PubChem CID 150869971) has the molecular formula C14H19FN4O2 and a molecular weight of 294.33 g/mol. Its IUPAC name is tert-butyl 4-(5-cyanopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-cyanopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
PubChem CID150869971
Molecular FormulaC14H19FN4O2
Molecular Weight294.33 g/mol
Exact Mass294.15
IUPAC Nametert-butyl 4-(5-cyanopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2nccc2C#N)C(F)C1
InChIInChI=1S/C14H19FN4O2/c1-14(2,3)21-13(20)18-7-5-12(11(15)9-18)19-10(8-16)4-6-17-19/h4,6,11-12H,5,7,9H2,1-3H3
InChIKeyKTVDMBSOEIRSLG-UHFFFAOYSA-N
XLogP2.27
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-cyanopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-cyanopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate (CID 150869971) is tert-butyl 4-(5-cyanopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-cyanopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-cyanopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2nccc2C#N)C(F)C1.
What is the InChIKey of tert-butyl 4-(5-cyanopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate?
The InChIKey is KTVDMBSOEIRSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4O2/c1-14(2,3)21-13(20)18-7-5-12(11(15)9-18)19-10(8-16)4-6-17-19/h4,6,11-12H,5,7,9H2,1-3H3.
What are the key properties of tert-butyl 4-(5-cyanopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate?
tert-butyl 4-(5-cyanopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate has a molecular weight of 294.33 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-cyanopyrazol-1-yl)-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 150869971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).