6-(4-bromopyrazol-1-yl)-2-(3-methyloxetan-3-yl)-2-azaspiro[3.3]heptane

C13H18BrN3O — CID 163291033

IUPAC6-(4-bromopyrazol-1-yl)-2-(3-methyloxetan-3-yl)-2-azaspiro[3.3]heptane
SMILESCC1(N2CC3(CC(n4cc(Br)cn4)C3)C2)COC1
InChIInChI=1S/C13H18BrN3O/c1-12(8-18-9-12)16-6-13(7-16)2-11(3-13)17-5-10(14)4-15-17/h4-5,11H,2-3,6-9H2,1H3
InChIKeyIABNVONIFDTTFI-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.07
Rot. Bonds2

About 6-(4-bromopyrazol-1-yl)-2-(3-methyloxetan-3-yl)-2-azaspiro[3.3]heptane

6-(4-bromopyrazol-1-yl)-2-(3-methyloxetan-3-yl)-2-azaspiro[3.3]heptane (PubChem CID 163291033) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 6-(4-bromopyrazol-1-yl)-2-(3-methyloxetan-3-yl)-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-(4-bromopyrazol-1-yl)-2-(3-methyloxetan-3-yl)-2-azaspiro[3.3]heptane
PubChem CID163291033
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name6-(4-bromopyrazol-1-yl)-2-(3-methyloxetan-3-yl)-2-azaspiro[3.3]heptane
SMILESCC1(N2CC3(CC(n4cc(Br)cn4)C3)C2)COC1
InChIInChI=1S/C13H18BrN3O/c1-12(8-18-9-12)16-6-13(7-16)2-11(3-13)17-5-10(14)4-15-17/h4-5,11H,2-3,6-9H2,1H3
InChIKeyIABNVONIFDTTFI-UHFFFAOYSA-N
XLogP2.07
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromopyrazol-1-yl)-2-(3-methyloxetan-3-yl)-2-azaspiro[3.3]heptane?
The IUPAC name of 6-(4-bromopyrazol-1-yl)-2-(3-methyloxetan-3-yl)-2-azaspiro[3.3]heptane (CID 163291033) is 6-(4-bromopyrazol-1-yl)-2-(3-methyloxetan-3-yl)-2-azaspiro[3.3]heptane.
What is the SMILES notation for 6-(4-bromopyrazol-1-yl)-2-(3-methyloxetan-3-yl)-2-azaspiro[3.3]heptane?
The canonical SMILES for 6-(4-bromopyrazol-1-yl)-2-(3-methyloxetan-3-yl)-2-azaspiro[3.3]heptane is CC1(N2CC3(CC(n4cc(Br)cn4)C3)C2)COC1.
What is the InChIKey of 6-(4-bromopyrazol-1-yl)-2-(3-methyloxetan-3-yl)-2-azaspiro[3.3]heptane?
The InChIKey is IABNVONIFDTTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-12(8-18-9-12)16-6-13(7-16)2-11(3-13)17-5-10(14)4-15-17/h4-5,11H,2-3,6-9H2,1H3.
What are the key properties of 6-(4-bromopyrazol-1-yl)-2-(3-methyloxetan-3-yl)-2-azaspiro[3.3]heptane?
6-(4-bromopyrazol-1-yl)-2-(3-methyloxetan-3-yl)-2-azaspiro[3.3]heptane has a molecular weight of 312.21 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromopyrazol-1-yl)-2-(3-methyloxetan-3-yl)-2-azaspiro[3.3]heptane is sourced from PubChem (CID 163291033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).