1-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C20H16F5N3 — CID 3282159

IUPAC1-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFc1ccc(-n2nc(-c3ccccc3C(F)(F)F)c3c2NCCCC3)c(F)c1
InChIInChI=1S/C20H16F5N3/c21-12-8-9-17(16(22)11-12)28-19-14(6-3-4-10-26-19)18(27-28)13-5-1-2-7-15(13)20(23,24)25/h1-2,5,7-9,11,26H,3-4,6,10H2
InChIKeyVBRAYTSBGMIVLC-UHFFFAOYSA-N
MW393.36 g/mol
LogP5.58
Rot. Bonds2

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

1-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3282159) has the molecular formula C20H16F5N3 and a molecular weight of 393.36 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3282159
Molecular FormulaC20H16F5N3
Molecular Weight393.36 g/mol
Exact Mass393.13
IUPAC Name1-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFc1ccc(-n2nc(-c3ccccc3C(F)(F)F)c3c2NCCCC3)c(F)c1
InChIInChI=1S/C20H16F5N3/c21-12-8-9-17(16(22)11-12)28-19-14(6-3-4-10-26-19)18(27-28)13-5-1-2-7-15(13)20(23,24)25/h1-2,5,7-9,11,26H,3-4,6,10H2
InChIKeyVBRAYTSBGMIVLC-UHFFFAOYSA-N
XLogP5.58
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.36
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3282159) is 1-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Fc1ccc(-n2nc(-c3ccccc3C(F)(F)F)c3c2NCCCC3)c(F)c1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is VBRAYTSBGMIVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F5N3/c21-12-8-9-17(16(22)11-12)28-19-14(6-3-4-10-26-19)18(27-28)13-5-1-2-7-15(13)20(23,24)25/h1-2,5,7-9,11,26H,3-4,6,10H2.
What are the key properties of 1-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 393.36 g/mol, XLogP of 5.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3282159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).