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

C22H21ClF3N3 — CID 3248723

IUPAC3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(-n2nc(-c3cc(C(F)(F)F)ccc3Cl)c3c2NCCCC3)c(C)c1
InChIInChI=1S/C22H21ClF3N3/c1-13-6-9-19(14(2)11-13)29-21-16(5-3-4-10-27-21)20(28-29)17-12-15(22(24,25)26)7-8-18(17)23/h6-9,11-12,27H,3-5,10H2,1-2H3
InChIKeyIIKNXOHJVLYYRS-UHFFFAOYSA-N
MW419.88 g/mol
LogP6.58
Rot. Bonds2

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

3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3248723) has the molecular formula C22H21ClF3N3 and a molecular weight of 419.88 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3248723
Molecular FormulaC22H21ClF3N3
Molecular Weight419.88 g/mol
Exact Mass419.14
IUPAC Name3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(-n2nc(-c3cc(C(F)(F)F)ccc3Cl)c3c2NCCCC3)c(C)c1
InChIInChI=1S/C22H21ClF3N3/c1-13-6-9-19(14(2)11-13)29-21-16(5-3-4-10-27-21)20(28-29)17-12-15(22(24,25)26)7-8-18(17)23/h6-9,11-12,27H,3-5,10H2,1-2H3
InChIKeyIIKNXOHJVLYYRS-UHFFFAOYSA-N
XLogP6.58
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.88
LogP ≤ 56.58
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-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3248723) is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1ccc(-n2nc(-c3cc(C(F)(F)F)ccc3Cl)c3c2NCCCC3)c(C)c1.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is IIKNXOHJVLYYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3/c1-13-6-9-19(14(2)11-13)29-21-16(5-3-4-10-27-21)20(28-29)17-12-15(22(24,25)26)7-8-18(17)23/h6-9,11-12,27H,3-5,10H2,1-2H3.
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 419.88 g/mol, XLogP of 6.58, 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-(2,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3248723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).