3-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

C15H18FN3 — CID 5107006

IUPAC3-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCn1nc(Cc2ccc(F)cc2)c2c1NCCCC2
InChIInChI=1S/C15H18FN3/c1-19-15-13(4-2-3-9-17-15)14(18-19)10-11-5-7-12(16)8-6-11/h5-8,17H,2-4,9-10H2,1H3
InChIKeyXVOZQDHTTWLLQZ-UHFFFAOYSA-N
MW259.33 g/mol
LogP2.90
Rot. Bonds2

About 3-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

3-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 5107006) has the molecular formula C15H18FN3 and a molecular weight of 259.33 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID5107006
Molecular FormulaC15H18FN3
Molecular Weight259.33 g/mol
Exact Mass259.15
IUPAC Name3-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCn1nc(Cc2ccc(F)cc2)c2c1NCCCC2
InChIInChI=1S/C15H18FN3/c1-19-15-13(4-2-3-9-17-15)14(18-19)10-11-5-7-12(16)8-6-11/h5-8,17H,2-4,9-10H2,1H3
InChIKeyXVOZQDHTTWLLQZ-UHFFFAOYSA-N
XLogP2.90
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 5107006) is 3-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is Cn1nc(Cc2ccc(F)cc2)c2c1NCCCC2.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is XVOZQDHTTWLLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3/c1-19-15-13(4-2-3-9-17-15)14(18-19)10-11-5-7-12(16)8-6-11/h5-8,17H,2-4,9-10H2,1H3.
What are the key properties of 3-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
3-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 259.33 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 5107006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).