tert-butyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate

C14H21F2N3O2 — CID 153338997

IUPACtert-butyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cnn(C(F)F)c2)C1
InChIInChI=1S/C14H21F2N3O2/c1-14(2,3)21-13(20)18-6-4-5-10(8-18)11-7-17-19(9-11)12(15)16/h7,9-10,12H,4-6,8H2,1-3H3
InChIKeyAMVNWEKILDKRJL-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.39
Rot. Bonds2

About tert-butyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate

tert-butyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate (PubChem CID 153338997) has the molecular formula C14H21F2N3O2 and a molecular weight of 301.34 g/mol. Its IUPAC name is tert-butyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate
PubChem CID153338997
Molecular FormulaC14H21F2N3O2
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Nametert-butyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(c2cnn(C(F)F)c2)C1
InChIInChI=1S/C14H21F2N3O2/c1-14(2,3)21-13(20)18-6-4-5-10(8-18)11-7-17-19(9-11)12(15)16/h7,9-10,12H,4-6,8H2,1-3H3
InChIKeyAMVNWEKILDKRJL-UHFFFAOYSA-N
XLogP3.39
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate (CID 153338997) is tert-butyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(c2cnn(C(F)F)c2)C1.
What is the InChIKey of tert-butyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate?
The InChIKey is AMVNWEKILDKRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O2/c1-14(2,3)21-13(20)18-6-4-5-10(8-18)11-7-17-19(9-11)12(15)16/h7,9-10,12H,4-6,8H2,1-3H3.
What are the key properties of tert-butyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate?
tert-butyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate has a molecular weight of 301.34 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 153338997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).