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

C20H20FN3 — CID 3253445

IUPAC1-(2-fluorophenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccccc1-c1nn(-c2ccccc2F)c2c1CCCCN2
InChIInChI=1S/C20H20FN3/c1-14-8-2-3-9-15(14)19-16-10-6-7-13-22-20(16)24(23-19)18-12-5-4-11-17(18)21/h2-5,8-9,11-12,22H,6-7,10,13H2,1H3
InChIKeyNYYICWAYZWGRHM-UHFFFAOYSA-N
MW321.40 g/mol
LogP4.74
Rot. Bonds2

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

1-(2-fluorophenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3253445) has the molecular formula C20H20FN3 and a molecular weight of 321.40 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3253445
Molecular FormulaC20H20FN3
Molecular Weight321.40 g/mol
Exact Mass321.16
IUPAC Name1-(2-fluorophenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccccc1-c1nn(-c2ccccc2F)c2c1CCCCN2
InChIInChI=1S/C20H20FN3/c1-14-8-2-3-9-15(14)19-16-10-6-7-13-22-20(16)24(23-19)18-12-5-4-11-17(18)21/h2-5,8-9,11-12,22H,6-7,10,13H2,1H3
InChIKeyNYYICWAYZWGRHM-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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Related Compounds

1-(4-Fluorophenyl)-3-(4-methylphenyl)-1H-pyrazol-5-amine
CID 1478026
3-(4-ethylphenyl)-1-phenyl-1H-pyrazol-5-amine
CID 2517678
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
3-(4-Fluorophenyl)-1-phenyl-1H-pyrazol-5-amine
CID 3352034
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
1-(4-fluorophenyl)-3-phenyl-1H-pyrazol-5-amine
CID 4391150
4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-methylphenyl)phthalazin-1-amine
CID 15990118
7-Fluoro-2-methyl-10-(4-methyl-piperazin-1-yl)-1-phenyl-2,4-dihydro-2,3,4,9-tetraaza-benzo[f]azulene
CID 136026491
N-(1,3-diphenylpyrazol-5-yl)-N'-methylmethanimidamide
CID 52942057

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(2-fluorophenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3253445) is 1-(2-fluorophenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(2-fluorophenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(2-fluorophenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1ccccc1-c1nn(-c2ccccc2F)c2c1CCCCN2.
What is the InChIKey of 1-(2-fluorophenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is NYYICWAYZWGRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3/c1-14-8-2-3-9-15(14)19-16-10-6-7-13-22-20(16)24(23-19)18-12-5-4-11-17(18)21/h2-5,8-9,11-12,22H,6-7,10,13H2,1H3.
What are the key properties of 1-(2-fluorophenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(2-fluorophenyl)-3-(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 1-(2-fluorophenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3253445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).