7-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane

C13H21N3O — CID 134073339

IUPAC7-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane
SMILESCCOC1C2CCC1N(Cc1cnn(C)c1)C2
InChIInChI=1S/C13H21N3O/c1-3-17-13-11-4-5-12(13)16(9-11)8-10-6-14-15(2)7-10/h6-7,11-13H,3-5,8-9H2,1-2H3
InChIKeyBGACICMKRHWHRW-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.42
Rot. Bonds4

About 7-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane

7-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane (PubChem CID 134073339) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 7-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name7-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane
PubChem CID134073339
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name7-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane
SMILESCCOC1C2CCC1N(Cc1cnn(C)c1)C2
InChIInChI=1S/C13H21N3O/c1-3-17-13-11-4-5-12(13)16(9-11)8-10-6-14-15(2)7-10/h6-7,11-13H,3-5,8-9H2,1-2H3
InChIKeyBGACICMKRHWHRW-UHFFFAOYSA-N
XLogP1.42
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 7-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane (CID 134073339) is 7-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 7-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 7-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane is CCOC1C2CCC1N(Cc1cnn(C)c1)C2.
What is the InChIKey of 7-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is BGACICMKRHWHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-17-13-11-4-5-12(13)16(9-11)8-10-6-14-15(2)7-10/h6-7,11-13H,3-5,8-9H2,1-2H3.
What are the key properties of 7-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane?
7-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 235.33 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-2-[(1-methylpyrazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 134073339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).