3-(4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C20H20FN3 — CID 5179567

IUPAC3-(4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccccc1-n1nc(-c2ccc(F)cc2)c2c1NCCCC2
InChIInChI=1S/C20H20FN3/c1-14-6-2-3-8-18(14)24-20-17(7-4-5-13-22-20)19(23-24)15-9-11-16(21)12-10-15/h2-3,6,8-12,22H,4-5,7,13H2,1H3
InChIKeyIOXHKQLYXOENCP-UHFFFAOYSA-N
MW321.40 g/mol
LogP4.74
Rot. Bonds2

About 3-(4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

3-(4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 5179567) has the molecular formula C20H20FN3 and a molecular weight of 321.40 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID5179567
Molecular FormulaC20H20FN3
Molecular Weight321.40 g/mol
Exact Mass321.16
IUPAC Name3-(4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccccc1-n1nc(-c2ccc(F)cc2)c2c1NCCCC2
InChIInChI=1S/C20H20FN3/c1-14-6-2-3-8-18(14)24-20-17(7-4-5-13-22-20)19(23-24)15-9-11-16(21)12-10-15/h2-3,6,8-12,22H,4-5,7,13H2,1H3
InChIKeyIOXHKQLYXOENCP-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

Analyze 3-(4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-fluorophenyl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3938735
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5126121
3-(2-chloro-4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4315412
1-(2-fluorophenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4621146
1-(2,5-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5090651
3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5131542
1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5137397
1-(2-chlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3903489
1-(4-fluorophenyl)-3-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5123957
3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5000247
1-(2,3-dimethylphenyl)-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5244134
3-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3525417

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 5179567) is 3-(4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1ccccc1-n1nc(-c2ccc(F)cc2)c2c1NCCCC2.
What is the InChIKey of 3-(4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is IOXHKQLYXOENCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3/c1-14-6-2-3-8-18(14)24-20-17(7-4-5-13-22-20)19(23-24)15-9-11-16(21)12-10-15/h2-3,6,8-12,22H,4-5,7,13H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(4-fluorophenyl)-1-(2-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 3-(4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 5179567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).