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

C22H21ClF3N3 — CID 3253444

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1cc(C)cc(-c2nn(-c3ccc(Cl)cc3C(F)(F)F)c3c2CCCCN3)c1
InChIInChI=1S/C22H21ClF3N3/c1-13-9-14(2)11-15(10-13)20-17-5-3-4-8-27-21(17)29(28-20)19-7-6-16(23)12-18(19)22(24,25)26/h6-7,9-12,27H,3-5,8H2,1-2H3
InChIKeyFBUDKSZUYNTUQV-UHFFFAOYSA-N
MW419.88 g/mol
LogP6.58
Rot. Bonds2

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

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3253444) has the molecular formula C22H21ClF3N3 and a molecular weight of 419.88 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3253444
Molecular FormulaC22H21ClF3N3
Molecular Weight419.88 g/mol
Exact Mass419.14
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1cc(C)cc(-c2nn(-c3ccc(Cl)cc3C(F)(F)F)c3c2CCCCN3)c1
InChIInChI=1S/C22H21ClF3N3/c1-13-9-14(2)11-15(10-13)20-17-5-3-4-8-27-21(17)29(28-20)19-7-6-16(23)12-18(19)22(24,25)26/h6-7,9-12,27H,3-5,8H2,1-2H3
InChIKeyFBUDKSZUYNTUQV-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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Related Compounds

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5042977
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4989210
1-(2,4-dichlorophenyl)-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4024636
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3283344
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3922937
3-(3,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3650016
1-(4-chloro-2-methylphenyl)-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3939751
3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5131542
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3925290
1-(4-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3897753
3-pyridin-4-yl-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5000247
3-(3,5-dimethylphenyl)-1-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4544798

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3253444) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1cc(C)cc(-c2nn(-c3ccc(Cl)cc3C(F)(F)F)c3c2CCCCN3)c1.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is FBUDKSZUYNTUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3/c1-13-9-14(2)11-15(10-13)20-17-5-3-4-8-27-21(17)29(28-20)19-7-6-16(23)12-18(19)22(24,25)26/h6-7,9-12,27H,3-5,8H2,1-2H3.
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-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 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3253444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).