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

C22H24FN3 — CID 3986961

IUPAC1-(2,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCc1ccc(-n2nc(Cc3ccccc3F)c3c2NCCCC3)c(C)c1
InChIInChI=1S/C22H24FN3/c1-15-10-11-21(16(2)13-15)26-22-18(8-5-6-12-24-22)20(25-26)14-17-7-3-4-9-19(17)23/h3-4,7,9-11,13,24H,5-6,8,12,14H2,1-2H3
InChIKeyQHCHUGSJYBGCLI-UHFFFAOYSA-N
MW349.45 g/mol
LogP4.97
Rot. Bonds3

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

1-(2,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3986961) has the molecular formula C22H24FN3 and a molecular weight of 349.45 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3986961
Molecular FormulaC22H24FN3
Molecular Weight349.45 g/mol
Exact Mass349.20
IUPAC Name1-(2,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCc1ccc(-n2nc(Cc3ccccc3F)c3c2NCCCC3)c(C)c1
InChIInChI=1S/C22H24FN3/c1-15-10-11-21(16(2)13-15)26-22-18(8-5-6-12-24-22)20(25-26)14-17-7-3-4-9-19(17)23/h3-4,7,9-11,13,24H,5-6,8,12,14H2,1-2H3
InChIKeyQHCHUGSJYBGCLI-UHFFFAOYSA-N
XLogP4.97
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-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-(3-Methylphenyl)-1-phenyl-1H-pyrazol-5-ylamine
CID 2060622
4-fluoro-N-methyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzene-1-carboximidamide
CID 2322836
N'-cyclopropyl-2-fluoro-N-(5-methyl-2-phenylpyrazol-3-yl)benzenecarboximidamide
CID 2323945
2-fluoro-N'-methyl-N-(5-methyl-2-phenylpyrazol-3-yl)benzenecarboximidamide
CID 3550085
N-cyclopropyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzenecarboximidamide
CID 2324488
N-methyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzenecarboximidamide
CID 2322839
3-(4-aminophenyl)-1-(2-methylphenyl)-1H-pyrazol-5-amine
CID 778714
5-(2-Fluorophenyl)-2,9-dimethyl-5H,6H-pyrazolo[1,5-C]quinazoline
CID 3158674
N-(1,3-diphenylpyrazol-5-yl)-N'-methylmethanimidamide
CID 52942057
3-(4-Fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-5-amine
CID 4171410
2-(2,4-Dimethylphenyl)-5-methylpyrazol-3-amine;hydrochloride
CID 16196206
N-(1,3-diphenylpyrazol-5-yl)-N'-methylpropanimidamide
CID 52940872

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3986961) is 1-(2,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is Cc1ccc(-n2nc(Cc3ccccc3F)c3c2NCCCC3)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is QHCHUGSJYBGCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3/c1-15-10-11-21(16(2)13-15)26-22-18(8-5-6-12-24-22)20(25-26)14-17-7-3-4-9-19(17)23/h3-4,7,9-11,13,24H,5-6,8,12,14H2,1-2H3.
What are the key properties of 1-(2,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(2,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 349.45 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3986961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).