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

C21H19ClF3N3 — CID 3895371

IUPAC3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(-n2nc(-c3cc(C(F)(F)F)ccc3Cl)c3c2NCCCC3)cc1
InChIInChI=1S/C21H19ClF3N3/c1-13-5-8-15(9-6-13)28-20-16(4-2-3-11-26-20)19(27-28)17-12-14(21(23,24)25)7-10-18(17)22/h5-10,12,26H,2-4,11H2,1H3
InChIKeyAYXZXZBWNLDQEG-UHFFFAOYSA-N
MW405.85 g/mol
LogP6.27
Rot. Bonds2

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

3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3895371) has the molecular formula C21H19ClF3N3 and a molecular weight of 405.85 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3895371
Molecular FormulaC21H19ClF3N3
Molecular Weight405.85 g/mol
Exact Mass405.12
IUPAC Name3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(-n2nc(-c3cc(C(F)(F)F)ccc3Cl)c3c2NCCCC3)cc1
InChIInChI=1S/C21H19ClF3N3/c1-13-5-8-15(9-6-13)28-20-16(4-2-3-11-26-20)19(27-28)17-12-14(21(23,24)25)7-10-18(17)22/h5-10,12,26H,2-4,11H2,1H3
InChIKeyAYXZXZBWNLDQEG-UHFFFAOYSA-N
XLogP6.27
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.85
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3895371) is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1ccc(-n2nc(-c3cc(C(F)(F)F)ccc3Cl)c3c2NCCCC3)cc1.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is AYXZXZBWNLDQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3/c1-13-5-8-15(9-6-13)28-20-16(4-2-3-11-26-20)19(27-28)17-12-14(21(23,24)25)7-10-18(17)22/h5-10,12,26H,2-4,11H2,1H3.
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 405.85 g/mol, XLogP of 6.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3895371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).