[2-[(1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine

C12H19N3O — CID 65394686

IUPAC[2-[(1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
SMILESCn1cc(CC2(CN)CC3CCC2O3)cn1
InChIInChI=1S/C12H19N3O/c1-15-7-9(6-14-15)4-12(8-13)5-10-2-3-11(12)16-10/h6-7,10-11H,2-5,8,13H2,1H3
InChIKeyJIRNCOVELSVLPQ-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.86
Rot. Bonds3

About [2-[(1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine

[2-[(1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine (PubChem CID 65394686) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is [2-[(1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine.

Molecular Properties

Compound Name[2-[(1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
PubChem CID65394686
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name[2-[(1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
SMILESCn1cc(CC2(CN)CC3CCC2O3)cn1
InChIInChI=1S/C12H19N3O/c1-15-7-9(6-14-15)4-12(8-13)5-10-2-3-11(12)16-10/h6-7,10-11H,2-5,8,13H2,1H3
InChIKeyJIRNCOVELSVLPQ-UHFFFAOYSA-N
XLogP0.86
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine?
The IUPAC name of [2-[(1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine (CID 65394686) is [2-[(1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine.
What is the SMILES notation for [2-[(1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine?
The canonical SMILES for [2-[(1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine is Cn1cc(CC2(CN)CC3CCC2O3)cn1.
What is the InChIKey of [2-[(1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine?
The InChIKey is JIRNCOVELSVLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-15-7-9(6-14-15)4-12(8-13)5-10-2-3-11(12)16-10/h6-7,10-11H,2-5,8,13H2,1H3.
What are the key properties of [2-[(1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine?
[2-[(1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine has a molecular weight of 221.30 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylpyrazol-4-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine is sourced from PubChem (CID 65394686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).