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

C15H18FN3 — CID 3302254

IUPAC1-ethyl-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCCn1nc(-c2cccc(F)c2)c2c1NCCCC2
InChIInChI=1S/C15H18FN3/c1-2-19-15-13(8-3-4-9-17-15)14(18-19)11-6-5-7-12(16)10-11/h5-7,10,17H,2-4,8-9H2,1H3
InChIKeyYQXSMGZLJKUXCL-UHFFFAOYSA-N
MW259.33 g/mol
LogP3.46
Rot. Bonds2

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

1-ethyl-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3302254) has the molecular formula C15H18FN3 and a molecular weight of 259.33 g/mol. Its IUPAC name is 1-ethyl-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-ethyl-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3302254
Molecular FormulaC15H18FN3
Molecular Weight259.33 g/mol
Exact Mass259.15
IUPAC Name1-ethyl-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCCn1nc(-c2cccc(F)c2)c2c1NCCCC2
InChIInChI=1S/C15H18FN3/c1-2-19-15-13(8-3-4-9-17-15)14(18-19)11-6-5-7-12(16)10-11/h5-7,10,17H,2-4,8-9H2,1H3
InChIKeyYQXSMGZLJKUXCL-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-ethyl-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3302254) is 1-ethyl-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-ethyl-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-ethyl-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is CCn1nc(-c2cccc(F)c2)c2c1NCCCC2.
What is the InChIKey of 1-ethyl-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is YQXSMGZLJKUXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3/c1-2-19-15-13(8-3-4-9-17-15)14(18-19)11-6-5-7-12(16)10-11/h5-7,10,17H,2-4,8-9H2,1H3.
What are the key properties of 1-ethyl-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-ethyl-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 259.33 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3302254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).