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

C17H22FN3 — CID 5181812

IUPAC3-tert-butyl-1-(2-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCC(C)(C)c1nn(-c2ccccc2F)c2c1CCCCN2
InChIInChI=1S/C17H22FN3/c1-17(2,3)15-12-8-6-7-11-19-16(12)21(20-15)14-10-5-4-9-13(14)18/h4-5,9-10,19H,6-8,11H2,1-3H3
InChIKeyBEEYESOWNUFNBL-UHFFFAOYSA-N
MW287.38 g/mol
LogP4.06
Rot. Bonds1

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

3-tert-butyl-1-(2-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 5181812) has the molecular formula C17H22FN3 and a molecular weight of 287.38 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-tert-butyl-1-(2-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID5181812
Molecular FormulaC17H22FN3
Molecular Weight287.38 g/mol
Exact Mass287.18
IUPAC Name3-tert-butyl-1-(2-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCC(C)(C)c1nn(-c2ccccc2F)c2c1CCCCN2
InChIInChI=1S/C17H22FN3/c1-17(2,3)15-12-8-6-7-11-19-16(12)21(20-15)14-10-5-4-9-13(14)18/h4-5,9-10,19H,6-8,11H2,1-3H3
InChIKeyBEEYESOWNUFNBL-UHFFFAOYSA-N
XLogP4.06
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluorophenyl)-3-pyridin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4682152
1-(2-fluorophenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4621146
3-tert-butyl-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4602513
1-(2-fluorophenyl)-3-propan-2-yl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3932177
3-(4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5179567
1-(2,3-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3996113
1-(2-fluorophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5095792
3-(3,5-dimethoxyphenyl)-1-(2-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4297368
1-(2,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3986961
3-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3525417
3-(4-fluorophenyl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3938735
1-(2-fluorophenyl)-3-(5-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4998025

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-tert-butyl-1-(2-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 5181812) is 3-tert-butyl-1-(2-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-tert-butyl-1-(2-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-tert-butyl-1-(2-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is CC(C)(C)c1nn(-c2ccccc2F)c2c1CCCCN2.
What is the InChIKey of 3-tert-butyl-1-(2-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is BEEYESOWNUFNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3/c1-17(2,3)15-12-8-6-7-11-19-16(12)21(20-15)14-10-5-4-9-13(14)18/h4-5,9-10,19H,6-8,11H2,1-3H3.
What are the key properties of 3-tert-butyl-1-(2-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-tert-butyl-1-(2-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 287.38 g/mol, XLogP of 4.06, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 5181812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).