tert-butyl 4-(4-bromopyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate

C13H18BrF2N3O2 — CID 170625755

IUPACtert-butyl 4-(4-bromopyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Br)cn2)C(F)(F)C1
InChIInChI=1S/C13H18BrF2N3O2/c1-12(2,3)21-11(20)18-5-4-10(13(15,16)8-18)19-7-9(14)6-17-19/h6-7,10H,4-5,8H2,1-3H3
InChIKeyOOWMLTKIDRAQBO-UHFFFAOYSA-N
MW366.21 g/mol
LogP3.46
Rot. Bonds1

About tert-butyl 4-(4-bromopyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-(4-bromopyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate (PubChem CID 170625755) has the molecular formula C13H18BrF2N3O2 and a molecular weight of 366.21 g/mol. Its IUPAC name is tert-butyl 4-(4-bromopyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromopyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate
PubChem CID170625755
Molecular FormulaC13H18BrF2N3O2
Molecular Weight366.21 g/mol
Exact Mass365.06
IUPAC Nametert-butyl 4-(4-bromopyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Br)cn2)C(F)(F)C1
InChIInChI=1S/C13H18BrF2N3O2/c1-12(2,3)21-11(20)18-5-4-10(13(15,16)8-18)19-7-9(14)6-17-19/h6-7,10H,4-5,8H2,1-3H3
InChIKeyOOWMLTKIDRAQBO-UHFFFAOYSA-N
XLogP3.46
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-(4-bromopyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromopyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromopyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate (CID 170625755) is tert-butyl 4-(4-bromopyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromopyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromopyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(Br)cn2)C(F)(F)C1.
What is the InChIKey of tert-butyl 4-(4-bromopyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is OOWMLTKIDRAQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2N3O2/c1-12(2,3)21-11(20)18-5-4-10(13(15,16)8-18)19-7-9(14)6-17-19/h6-7,10H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 4-(4-bromopyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 4-(4-bromopyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 366.21 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromopyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 170625755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).