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

C22H21ClF3N3O2 — CID 4989210

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1cc(OC)cc(-c2nn(-c3ccc(Cl)cc3C(F)(F)F)c3c2CCCCN3)c1
InChIInChI=1S/C22H21ClF3N3O2/c1-30-15-9-13(10-16(12-15)31-2)20-17-5-3-4-8-27-21(17)29(28-20)19-7-6-14(23)11-18(19)22(24,25)26/h6-7,9-12,27H,3-5,8H2,1-2H3
InChIKeyNZVWAUXYBNYSCI-UHFFFAOYSA-N
MW451.88 g/mol
LogP5.98
Rot. Bonds4

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

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4989210) has the molecular formula C22H21ClF3N3O2 and a molecular weight of 451.88 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID4989210
Molecular FormulaC22H21ClF3N3O2
Molecular Weight451.88 g/mol
Exact Mass451.13
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1cc(OC)cc(-c2nn(-c3ccc(Cl)cc3C(F)(F)F)c3c2CCCCN3)c1
InChIInChI=1S/C22H21ClF3N3O2/c1-30-15-9-13(10-16(12-15)31-2)20-17-5-3-4-8-27-21(17)29(28-20)19-7-6-14(23)11-18(19)22(24,25)26/h6-7,9-12,27H,3-5,8H2,1-2H3
InChIKeyNZVWAUXYBNYSCI-UHFFFAOYSA-N
XLogP5.98
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.88
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3253444
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-(2,4-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4593320
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3283344
3-(3,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4020676
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3925290
3-(3,5-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3950368
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-fluorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3922937
1-(2,4-dichlorophenyl)-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4024636
1-(5-chloro-2-methoxyphenyl)-3-pyridin-4-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5123864
3-(3,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3650016
1-(5-chloro-2-methoxyphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3509205

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4989210) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethoxyphenyl)-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-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is COc1cc(OC)cc(-c2nn(-c3ccc(Cl)cc3C(F)(F)F)c3c2CCCCN3)c1.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is NZVWAUXYBNYSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O2/c1-30-15-9-13(10-16(12-15)31-2)20-17-5-3-4-8-27-21(17)29(28-20)19-7-6-14(23)11-18(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-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 451.88 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4989210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).