[4-(4-bromopyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate

C13H20BrN3O2 — CID 174521520

IUPAC[4-(4-bromopyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(n2cc(Br)cn2)CC1
InChIInChI=1S/C13H20BrN3O2/c1-13(2,3)12(18)19-16-6-4-11(5-7-16)17-9-10(14)8-15-17/h8-9,11H,4-7H2,1-3H3
InChIKeyKHMNXRSWCRAHIJ-UHFFFAOYSA-N
MW330.23 g/mol
LogP2.79
Rot. Bonds2

About [4-(4-bromopyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate

[4-(4-bromopyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174521520) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is [4-(4-bromopyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(4-bromopyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174521520
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Name[4-(4-bromopyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCC(n2cc(Br)cn2)CC1
InChIInChI=1S/C13H20BrN3O2/c1-13(2,3)12(18)19-16-6-4-11(5-7-16)17-9-10(14)8-15-17/h8-9,11H,4-7H2,1-3H3
InChIKeyKHMNXRSWCRAHIJ-UHFFFAOYSA-N
XLogP2.79
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromopyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-(4-bromopyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate (CID 174521520) is [4-(4-bromopyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(4-bromopyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(4-bromopyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCC(n2cc(Br)cn2)CC1.
What is the InChIKey of [4-(4-bromopyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is KHMNXRSWCRAHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-13(2,3)12(18)19-16-6-4-11(5-7-16)17-9-10(14)8-15-17/h8-9,11H,4-7H2,1-3H3.
What are the key properties of [4-(4-bromopyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate?
[4-(4-bromopyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 330.23 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromopyrazol-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174521520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).