(1S,5R)-6-[(1,4-dimethylpyrazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

C16H27N3 — CID 77086156

IUPAC(1S,5R)-6-[(1,4-dimethylpyrazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCc1cnn(C)c1CN1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIInChI=1S/C16H27N3/c1-12-8-17-18(5)14(12)9-19-11-16(4)7-13(19)6-15(2,3)10-16/h8,13H,6-7,9-11H2,1-5H3/t13-,16-/m1/s1
InChIKeyREISAAWNBLCKGB-CZUORRHYSA-N
MW261.41 g/mol
LogP3.13
Rot. Bonds2

About (1S,5R)-6-[(1,4-dimethylpyrazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

(1S,5R)-6-[(1,4-dimethylpyrazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (PubChem CID 77086156) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is (1S,5R)-6-[(1,4-dimethylpyrazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-6-[(1,4-dimethylpyrazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
PubChem CID77086156
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name(1S,5R)-6-[(1,4-dimethylpyrazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCc1cnn(C)c1CN1C[C@]2(C)C[C@H]1CC(C)(C)C2
InChIInChI=1S/C16H27N3/c1-12-8-17-18(5)14(12)9-19-11-16(4)7-13(19)6-15(2,3)10-16/h8,13H,6-7,9-11H2,1-5H3/t13-,16-/m1/s1
InChIKeyREISAAWNBLCKGB-CZUORRHYSA-N
XLogP3.13
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-6-[(1,4-dimethylpyrazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-6-[(1,4-dimethylpyrazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (CID 77086156) is (1S,5R)-6-[(1,4-dimethylpyrazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-6-[(1,4-dimethylpyrazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-6-[(1,4-dimethylpyrazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is Cc1cnn(C)c1CN1C[C@]2(C)C[C@H]1CC(C)(C)C2.
What is the InChIKey of (1S,5R)-6-[(1,4-dimethylpyrazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The InChIKey is REISAAWNBLCKGB-CZUORRHYSA-N. The full InChI is InChI=1S/C16H27N3/c1-12-8-17-18(5)14(12)9-19-11-16(4)7-13(19)6-15(2,3)10-16/h8,13H,6-7,9-11H2,1-5H3/t13-,16-/m1/s1.
What are the key properties of (1S,5R)-6-[(1,4-dimethylpyrazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
(1S,5R)-6-[(1,4-dimethylpyrazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane has a molecular weight of 261.41 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-6-[(1,4-dimethylpyrazol-5-yl)methyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 77086156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).