(1S,5R)-3-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

C20H27FN4 — CID 72931608

IUPAC(1S,5R)-3-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCCCN1C[C@H]2CC[C@@H]1CN(Cc1cc(F)ccc1-n1cccn1)C2
InChIInChI=1S/C20H27FN4/c1-2-9-24-13-16-4-6-19(24)15-23(12-16)14-17-11-18(21)5-7-20(17)25-10-3-8-22-25/h3,5,7-8,10-11,16,19H,2,4,6,9,12-15H2,1H3/t16-,19+/m0/s1
InChIKeyQYYGLFWHRRNROP-QFBILLFUSA-N
MW342.46 g/mol
LogP3.32
Rot. Bonds5

About (1S,5R)-3-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane

(1S,5R)-3-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 72931608) has the molecular formula C20H27FN4 and a molecular weight of 342.46 g/mol. Its IUPAC name is (1S,5R)-3-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5R)-3-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
PubChem CID72931608
Molecular FormulaC20H27FN4
Molecular Weight342.46 g/mol
Exact Mass342.22
IUPAC Name(1S,5R)-3-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCCCN1C[C@H]2CC[C@@H]1CN(Cc1cc(F)ccc1-n1cccn1)C2
InChIInChI=1S/C20H27FN4/c1-2-9-24-13-16-4-6-19(24)15-23(12-16)14-17-11-18(21)5-7-20(17)25-10-3-8-22-25/h3,5,7-8,10-11,16,19H,2,4,6,9,12-15H2,1H3/t16-,19+/m0/s1
InChIKeyQYYGLFWHRRNROP-QFBILLFUSA-N
XLogP3.32
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5R)-3-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane (CID 72931608) is (1S,5R)-3-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5R)-3-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5R)-3-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane is CCCN1C[C@H]2CC[C@@H]1CN(Cc1cc(F)ccc1-n1cccn1)C2.
What is the InChIKey of (1S,5R)-3-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is QYYGLFWHRRNROP-QFBILLFUSA-N. The full InChI is InChI=1S/C20H27FN4/c1-2-9-24-13-16-4-6-19(24)15-23(12-16)14-17-11-18(21)5-7-20(17)25-10-3-8-22-25/h3,5,7-8,10-11,16,19H,2,4,6,9,12-15H2,1H3/t16-,19+/m0/s1.
What are the key properties of (1S,5R)-3-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane?
(1S,5R)-3-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 342.46 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-6-propyl-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 72931608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).