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

C20H16ClF4N3 — CID 5042977

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFc1ccc(-c2nn(-c3ccc(Cl)cc3C(F)(F)F)c3c2CCCCN3)cc1
InChIInChI=1S/C20H16ClF4N3/c21-13-6-9-17(16(11-13)20(23,24)25)28-19-15(3-1-2-10-26-19)18(27-28)12-4-7-14(22)8-5-12/h4-9,11,26H,1-3,10H2
InChIKeyXBBYZRNWFKYWBJ-UHFFFAOYSA-N
MW409.81 g/mol
LogP6.10
Rot. Bonds2

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

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 5042977) has the molecular formula C20H16ClF4N3 and a molecular weight of 409.81 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID5042977
Molecular FormulaC20H16ClF4N3
Molecular Weight409.81 g/mol
Exact Mass409.10
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFc1ccc(-c2nn(-c3ccc(Cl)cc3C(F)(F)F)c3c2CCCCN3)cc1
InChIInChI=1S/C20H16ClF4N3/c21-13-6-9-17(16(11-13)20(23,24)25)28-19-15(3-1-2-10-26-19)18(27-28)12-4-7-14(22)8-5-12/h4-9,11,26H,1-3,10H2
InChIKeyXBBYZRNWFKYWBJ-UHFFFAOYSA-N
XLogP6.10
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.81
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 5042977) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Fc1ccc(-c2nn(-c3ccc(Cl)cc3C(F)(F)F)c3c2CCCCN3)cc1.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is XBBYZRNWFKYWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF4N3/c21-13-6-9-17(16(11-13)20(23,24)25)28-19-15(3-1-2-10-26-19)18(27-28)12-4-7-14(22)8-5-12/h4-9,11,26H,1-3,10H2.
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 409.81 g/mol, XLogP of 6.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 5042977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).