(1R,5S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

C15H23N3O — CID 46989380

IUPAC(1R,5S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESC=CCn1cc(CN2[C@@H]3CC[C@H]2CC(O)C3)c(C)n1
InChIInChI=1S/C15H23N3O/c1-3-6-17-9-12(11(2)16-17)10-18-13-4-5-14(18)8-15(19)7-13/h3,9,13-15,19H,1,4-8,10H2,2H3/t13-,14+,15?
InChIKeyIWFALBSRPNBFQV-YIONKMFJSA-N
MW261.37 g/mol
LogP1.87
Rot. Bonds4

About (1R,5S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

(1R,5S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 46989380) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is (1R,5S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID46989380
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name(1R,5S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESC=CCn1cc(CN2[C@@H]3CC[C@H]2CC(O)C3)c(C)n1
InChIInChI=1S/C15H23N3O/c1-3-6-17-9-12(11(2)16-17)10-18-13-4-5-14(18)8-15(19)7-13/h3,9,13-15,19H,1,4-8,10H2,2H3/t13-,14+,15?
InChIKeyIWFALBSRPNBFQV-YIONKMFJSA-N
XLogP1.87
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 46989380) is (1R,5S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,5S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is C=CCn1cc(CN2[C@@H]3CC[C@H]2CC(O)C3)c(C)n1.
What is the InChIKey of (1R,5S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is IWFALBSRPNBFQV-YIONKMFJSA-N. The full InChI is InChI=1S/C15H23N3O/c1-3-6-17-9-12(11(2)16-17)10-18-13-4-5-14(18)8-15(19)7-13/h3,9,13-15,19H,1,4-8,10H2,2H3/t13-,14+,15?.
What are the key properties of (1R,5S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
(1R,5S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 261.37 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 46989380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).