3-[(1-ethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

C13H21N3O — CID 63585891

IUPAC3-[(1-ethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCn1cc(CC2(O)CC3CCC(C2)N3)cn1
InChIInChI=1S/C13H21N3O/c1-2-16-9-10(8-14-16)5-13(17)6-11-3-4-12(7-13)15-11/h8-9,11-12,15,17H,2-7H2,1H3
InChIKeyMNYCSGBKLKAWGE-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.09
Rot. Bonds3

About 3-[(1-ethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

3-[(1-ethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 63585891) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-[(1-ethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-[(1-ethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID63585891
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name3-[(1-ethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCn1cc(CC2(O)CC3CCC(C2)N3)cn1
InChIInChI=1S/C13H21N3O/c1-2-16-9-10(8-14-16)5-13(17)6-11-3-4-12(7-13)15-11/h8-9,11-12,15,17H,2-7H2,1H3
InChIKeyMNYCSGBKLKAWGE-UHFFFAOYSA-N
XLogP1.09
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-[(1-ethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 63585891) is 3-[(1-ethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-[(1-ethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-[(1-ethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is CCn1cc(CC2(O)CC3CCC(C2)N3)cn1.
What is the InChIKey of 3-[(1-ethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is MNYCSGBKLKAWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-2-16-9-10(8-14-16)5-13(17)6-11-3-4-12(7-13)15-11/h8-9,11-12,15,17H,2-7H2,1H3.
What are the key properties of 3-[(1-ethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
3-[(1-ethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 235.33 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 63585891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).