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

C20H19BrFN3 — CID 5107359

IUPAC1-(4-bromophenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESFc1ccccc1Cc1nn(-c2ccc(Br)cc2)c2c1CCCCN2
InChIInChI=1S/C20H19BrFN3/c21-15-8-10-16(11-9-15)25-20-17(6-3-4-12-23-20)19(24-25)13-14-5-1-2-7-18(14)22/h1-2,5,7-11,23H,3-4,6,12-13H2
InChIKeyPSARXCXFEAPQAL-UHFFFAOYSA-N
MW400.30 g/mol
LogP5.11
Rot. Bonds3

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

1-(4-bromophenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 5107359) has the molecular formula C20H19BrFN3 and a molecular weight of 400.30 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID5107359
Molecular FormulaC20H19BrFN3
Molecular Weight400.30 g/mol
Exact Mass399.07
IUPAC Name1-(4-bromophenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESFc1ccccc1Cc1nn(-c2ccc(Br)cc2)c2c1CCCCN2
InChIInChI=1S/C20H19BrFN3/c21-15-8-10-16(11-9-15)25-20-17(6-3-4-12-23-20)19(24-25)13-14-5-1-2-7-18(14)22/h1-2,5,7-11,23H,3-4,6,12-13H2
InChIKeyPSARXCXFEAPQAL-UHFFFAOYSA-N
XLogP5.11
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.30
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-fluorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3489963
1-(3-chloro-4-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3608135
3-[(2-fluorophenyl)methyl]-1-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5126981
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3683424
1-(2,3-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3996113
1-(2,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3986961
1-(4-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3970487
3-benzyl-1-(3-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5145052
3-[(2-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4039479
1-(4-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3258063
1-(2,4-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3877743
1-(5-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4289754

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(4-bromophenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 5107359) is 1-(4-bromophenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(4-bromophenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(4-bromophenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is Fc1ccccc1Cc1nn(-c2ccc(Br)cc2)c2c1CCCCN2.
What is the InChIKey of 1-(4-bromophenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is PSARXCXFEAPQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFN3/c21-15-8-10-16(11-9-15)25-20-17(6-3-4-12-23-20)19(24-25)13-14-5-1-2-7-18(14)22/h1-2,5,7-11,23H,3-4,6,12-13H2.
What are the key properties of 1-(4-bromophenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(4-bromophenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 400.30 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 5107359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).