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

C21H20F3N3 — CID 3358302

IUPAC3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1cccc(-c2nn(-c3cccc(C(F)(F)F)c3)c3c2CCCCN3)c1
InChIInChI=1S/C21H20F3N3/c1-14-6-4-7-15(12-14)19-18-10-2-3-11-25-20(18)27(26-19)17-9-5-8-16(13-17)21(22,23)24/h4-9,12-13,25H,2-3,10-11H2,1H3
InChIKeyCVRAENWVSHJLGS-UHFFFAOYSA-N
MW371.41 g/mol
LogP5.61
Rot. Bonds2

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

3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3358302) has the molecular formula C21H20F3N3 and a molecular weight of 371.41 g/mol. Its IUPAC name is 3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3358302
Molecular FormulaC21H20F3N3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1cccc(-c2nn(-c3cccc(C(F)(F)F)c3)c3c2CCCCN3)c1
InChIInChI=1S/C21H20F3N3/c1-14-6-4-7-15(12-14)19-18-10-2-3-11-25-20(18)27(26-19)17-9-5-8-16(13-17)21(22,23)24/h4-9,12-13,25H,2-3,10-11H2,1H3
InChIKeyCVRAENWVSHJLGS-UHFFFAOYSA-N
XLogP5.61
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.41
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3358302) is 3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1cccc(-c2nn(-c3cccc(C(F)(F)F)c3)c3c2CCCCN3)c1.
What is the InChIKey of 3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is CVRAENWVSHJLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3/c1-14-6-4-7-15(12-14)19-18-10-2-3-11-25-20(18)27(26-19)17-9-5-8-16(13-17)21(22,23)24/h4-9,12-13,25H,2-3,10-11H2,1H3.
What are the key properties of 3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 371.41 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3358302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).