tert-butyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate

C15H22BrF2N3O2 — CID 166042010

IUPACtert-butyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate
SMILESCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2(F)F)c(C)c1Br
InChIInChI=1S/C15H22BrF2N3O2/c1-9-12(16)10(2)21(19-9)11-6-7-20(8-15(11,17)18)13(22)23-14(3,4)5/h11H,6-8H2,1-5H3
InChIKeyYZMILXQUZHJKPV-UHFFFAOYSA-N
MW394.26 g/mol
LogP4.08
Rot. Bonds1

About tert-butyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate

tert-butyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate (PubChem CID 166042010) has the molecular formula C15H22BrF2N3O2 and a molecular weight of 394.26 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate
PubChem CID166042010
Molecular FormulaC15H22BrF2N3O2
Molecular Weight394.26 g/mol
Exact Mass393.09
IUPAC Nametert-butyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate
SMILESCc1nn(C2CCN(C(=O)OC(C)(C)C)CC2(F)F)c(C)c1Br
InChIInChI=1S/C15H22BrF2N3O2/c1-9-12(16)10(2)21(19-9)11-6-7-20(8-15(11,17)18)13(22)23-14(3,4)5/h11H,6-8H2,1-5H3
InChIKeyYZMILXQUZHJKPV-UHFFFAOYSA-N
XLogP4.08
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate (CID 166042010) is tert-butyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate is Cc1nn(C2CCN(C(=O)OC(C)(C)C)CC2(F)F)c(C)c1Br.
What is the InChIKey of tert-butyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate?
The InChIKey is YZMILXQUZHJKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrF2N3O2/c1-9-12(16)10(2)21(19-9)11-6-7-20(8-15(11,17)18)13(22)23-14(3,4)5/h11H,6-8H2,1-5H3.
What are the key properties of tert-butyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate?
tert-butyl 4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate has a molecular weight of 394.26 g/mol, XLogP of 4.08, 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-bromo-3,5-dimethylpyrazol-1-yl)-3,3-difluoropiperidine-1-carboxylate is sourced from PubChem (CID 166042010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).