tert-butyl 3-[3-cyano-1-(difluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate

C15H20F2N4O2 — CID 175241168

IUPACtert-butyl 3-[3-cyano-1-(difluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(C#N)nn2C(F)F)C1
InChIInChI=1S/C15H20F2N4O2/c1-15(2,3)23-14(22)20-6-4-5-10(9-20)12-7-11(8-18)19-21(12)13(16)17/h7,10,13H,4-6,9H2,1-3H3
InChIKeyVJQLVJOJYCKLHA-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.26
Rot. Bonds2

About tert-butyl 3-[3-cyano-1-(difluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 3-[3-cyano-1-(difluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 175241168) has the molecular formula C15H20F2N4O2 and a molecular weight of 326.35 g/mol. Its IUPAC name is tert-butyl 3-[3-cyano-1-(difluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-cyano-1-(difluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID175241168
Molecular FormulaC15H20F2N4O2
Molecular Weight326.35 g/mol
Exact Mass326.16
IUPAC Nametert-butyl 3-[3-cyano-1-(difluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cc(C#N)nn2C(F)F)C1
InChIInChI=1S/C15H20F2N4O2/c1-15(2,3)23-14(22)20-6-4-5-10(9-20)12-7-11(8-18)19-21(12)13(16)17/h7,10,13H,4-6,9H2,1-3H3
InChIKeyVJQLVJOJYCKLHA-UHFFFAOYSA-N
XLogP3.26
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(1,3-Diethylpyrazol-5-yl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 23557459
tert-butyl 4-[(4-bromo-5-cyano-2-propyl-2H-pyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate
CID 67157731
Tert-butyl 4-[(4-bromo-5-cyano-2-ethylpyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate
CID 67157764
tert-butyl 4-[(4-bromo-5-cyano-2-methyl-2H-pyrazol-3-yl)methyl]-4-fluoropiperidine-1-carboxylate
CID 67157790
Tert-butyl 4-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 71226605
tert-butyl N-[[5-cyano-1-(2,2-difluoroethyl)pyrazol-3-yl]methyl]-N-methylcarbamate
CID 89816406
tert-butyl 4-(1-(3,3-difluorocyclopentyl)-3-iodo-1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 90292736
tert-butyl (1S,5R)-6-[5-iodo-2-(2,2,2-trifluoroethyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 90292784
Tert-butyl 6-[3-iodo-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 118620134
Tert-butyl 6-[3-ethyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123701836
Tert-butyl 3-[1-(3,3-difluorocyclopentyl)-3-ethylpyrazol-5-yl]azetidine-1-carboxylate
CID 123782421
Tert-butyl 3-[2-(3,3-difluorocyclopentyl)-5-methylpyrazol-3-yl]azetidine-1-carboxylate
CID 126489454

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-cyano-1-(difluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-cyano-1-(difluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate (CID 175241168) is tert-butyl 3-[3-cyano-1-(difluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-cyano-1-(difluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-cyano-1-(difluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2cc(C#N)nn2C(F)F)C1.
What is the InChIKey of tert-butyl 3-[3-cyano-1-(difluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is VJQLVJOJYCKLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N4O2/c1-15(2,3)23-14(22)20-6-4-5-10(9-20)12-7-11(8-18)19-21(12)13(16)17/h7,10,13H,4-6,9H2,1-3H3.
What are the key properties of tert-butyl 3-[3-cyano-1-(difluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 3-[3-cyano-1-(difluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 326.35 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-cyano-1-(difluoromethyl)pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 175241168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).