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

C21H19ClF3N3 — CID 4040442

IUPAC3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1cccc(-n2nc(-c3cc(C(F)(F)F)ccc3Cl)c3c2NCCCC3)c1
InChIInChI=1S/C21H19ClF3N3/c1-13-5-4-6-15(11-13)28-20-16(7-2-3-10-26-20)19(27-28)17-12-14(21(23,24)25)8-9-18(17)22/h4-6,8-9,11-12,26H,2-3,7,10H2,1H3
InChIKeyKJVPAEGZLALOJE-UHFFFAOYSA-N
MW405.85 g/mol
LogP6.27
Rot. Bonds2

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

3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4040442) 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-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID4040442
Molecular FormulaC21H19ClF3N3
Molecular Weight405.85 g/mol
Exact Mass405.12
IUPAC Name3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1cccc(-n2nc(-c3cc(C(F)(F)F)ccc3Cl)c3c2NCCCC3)c1
InChIInChI=1S/C21H19ClF3N3/c1-13-5-4-6-15(11-13)28-20-16(7-2-3-10-26-20)19(27-28)17-12-14(21(23,24)25)8-9-18(17)22/h4-6,8-9,11-12,26H,2-3,7,10H2,1H3
InChIKeyKJVPAEGZLALOJE-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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Related Compounds

3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3895371
1-(3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4692337
3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3358302
3-(2,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4544090
3-(3,5-dimethylphenyl)-1-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4544798
1-(3-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5253118
3-(2,6-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3970332
3-naphthalen-1-yl-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3316229
3-(2-chloro-4-fluorophenyl)-1-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4268497
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4010286
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4545348
1-(3,5-dichlorophenyl)-3-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4591284

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4040442) is 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-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-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1cccc(-n2nc(-c3cc(C(F)(F)F)ccc3Cl)c3c2NCCCC3)c1.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is KJVPAEGZLALOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3/c1-13-5-4-6-15(11-13)28-20-16(7-2-3-10-26-20)19(27-28)17-12-14(21(23,24)25)8-9-18(17)22/h4-6,8-9,11-12,26H,2-3,7,10H2,1H3.
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-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-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4040442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).