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

C20H19F2N3 — CID 3683424

IUPAC1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESFc1ccc(Cc2nn(-c3ccc(F)cc3)c3c2CCCCN3)cc1
InChIInChI=1S/C20H19F2N3/c21-15-6-4-14(5-7-15)13-19-18-3-1-2-12-23-20(18)25(24-19)17-10-8-16(22)9-11-17/h4-11,23H,1-3,12-13H2
InChIKeyNVKCXOLTCXBKRB-UHFFFAOYSA-N
MW339.39 g/mol
LogP4.49
Rot. Bonds3

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

1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3683424) has the molecular formula C20H19F2N3 and a molecular weight of 339.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3683424
Molecular FormulaC20H19F2N3
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESFc1ccc(Cc2nn(-c3ccc(F)cc3)c3c2CCCCN3)cc1
InChIInChI=1S/C20H19F2N3/c21-15-6-4-14(5-7-15)13-19-18-3-1-2-12-23-20(18)25(24-19)17-10-8-16(22)9-11-17/h4-11,23H,1-3,12-13H2
InChIKeyNVKCXOLTCXBKRB-UHFFFAOYSA-N
XLogP4.49
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3539645
3-[(4-fluorophenyl)methyl]-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5107006
1-(4-fluorophenyl)-3-(2-piperidin-1-ylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4286535
1-(4-bromophenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5107359
3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine-1-carbothioamide
CID 5027383
3-ethyl-1-(4-fluorophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3318390
3-benzyl-1-(3-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5145052
3-benzyl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4015983
3-[(2-fluorophenyl)methyl]-1-(4-phenylmethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3489963
3-cyclopentyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3330730
1-(4-fluorophenyl)-3-[(2-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3258063
1-(2,5-dimethylphenyl)-3-[(4-fluorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3983618

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3683424) is 1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is Fc1ccc(Cc2nn(-c3ccc(F)cc3)c3c2CCCCN3)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is NVKCXOLTCXBKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3/c21-15-6-4-14(5-7-15)13-19-18-3-1-2-12-23-20(18)25(24-19)17-10-8-16(22)9-11-17/h4-11,23H,1-3,12-13H2.
What are the key properties of 1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 339.39 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3683424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).