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

C20H20FN3 — CID 3332478

IUPAC1-(4-fluorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1cccc(-c2nn(-c3ccc(F)cc3)c3c2CCCCN3)c1
InChIInChI=1S/C20H20FN3/c1-14-5-4-6-15(13-14)19-18-7-2-3-12-22-20(18)24(23-19)17-10-8-16(21)9-11-17/h4-6,8-11,13,22H,2-3,7,12H2,1H3
InChIKeyMKKVFXSVAPEEIQ-UHFFFAOYSA-N
MW321.40 g/mol
LogP4.74
Rot. Bonds2

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

1-(4-fluorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3332478) has the molecular formula C20H20FN3 and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3332478
Molecular FormulaC20H20FN3
Molecular Weight321.40 g/mol
Exact Mass321.16
IUPAC Name1-(4-fluorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1cccc(-c2nn(-c3ccc(F)cc3)c3c2CCCCN3)c1
InChIInChI=1S/C20H20FN3/c1-14-5-4-6-15(13-14)19-18-7-2-3-12-22-20(18)24(23-19)17-10-8-16(21)9-11-17/h4-6,8-11,13,22H,2-3,7,12H2,1H3
InChIKeyMKKVFXSVAPEEIQ-UHFFFAOYSA-N
XLogP4.74
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(4-fluorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3332478) is 1-(4-fluorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(4-fluorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1cccc(-c2nn(-c3ccc(F)cc3)c3c2CCCCN3)c1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is MKKVFXSVAPEEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3/c1-14-5-4-6-15(13-14)19-18-7-2-3-12-22-20(18)24(23-19)17-10-8-16(21)9-11-17/h4-6,8-11,13,22H,2-3,7,12H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(4-fluorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 321.40 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3332478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).