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

C20H16Cl2F3N3 — CID 3969377

IUPAC1-(3,5-dichlorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)c1ccccc1-c1nn(-c2cc(Cl)cc(Cl)c2)c2c1CCCCN2
InChIInChI=1S/C20H16Cl2F3N3/c21-12-9-13(22)11-14(10-12)28-19-16(6-3-4-8-26-19)18(27-28)15-5-1-2-7-17(15)20(23,24)25/h1-2,5,7,9-11,26H,3-4,6,8H2
InChIKeyIQTQZWOAVAPBKI-UHFFFAOYSA-N
MW426.27 g/mol
LogP6.61
Rot. Bonds2

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

1-(3,5-dichlorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3969377) has the molecular formula C20H16Cl2F3N3 and a molecular weight of 426.27 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(3,5-dichlorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3969377
Molecular FormulaC20H16Cl2F3N3
Molecular Weight426.27 g/mol
Exact Mass425.07
IUPAC Name1-(3,5-dichlorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)c1ccccc1-c1nn(-c2cc(Cl)cc(Cl)c2)c2c1CCCCN2
InChIInChI=1S/C20H16Cl2F3N3/c21-12-9-13(22)11-14(10-12)28-19-16(6-3-4-8-26-19)18(27-28)15-5-1-2-7-17(15)20(23,24)25/h1-2,5,7,9-11,26H,3-4,6,8H2
InChIKeyIQTQZWOAVAPBKI-UHFFFAOYSA-N
XLogP6.61
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.27
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(3,5-dichlorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3969377) is 1-(3,5-dichlorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(3,5-dichlorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(3,5-dichlorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is FC(F)(F)c1ccccc1-c1nn(-c2cc(Cl)cc(Cl)c2)c2c1CCCCN2.
What is the InChIKey of 1-(3,5-dichlorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is IQTQZWOAVAPBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3/c21-12-9-13(22)11-14(10-12)28-19-16(6-3-4-8-26-19)18(27-28)15-5-1-2-7-17(15)20(23,24)25/h1-2,5,7,9-11,26H,3-4,6,8H2.
What are the key properties of 1-(3,5-dichlorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(3,5-dichlorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 426.27 g/mol, XLogP of 6.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3969377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).