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

C20H17ClF3N3 — CID 5253118

IUPAC1-(3-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)c1ccc(-c2nn(-c3cccc(Cl)c3)c3c2CCCCN3)cc1
InChIInChI=1S/C20H17ClF3N3/c21-15-4-3-5-16(12-15)27-19-17(6-1-2-11-25-19)18(26-27)13-7-9-14(10-8-13)20(22,23)24/h3-5,7-10,12,25H,1-2,6,11H2
InChIKeyQEFKWKDZCSEOTL-UHFFFAOYSA-N
MW391.82 g/mol
LogP5.96
Rot. Bonds2

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

1-(3-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 5253118) has the molecular formula C20H17ClF3N3 and a molecular weight of 391.82 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID5253118
Molecular FormulaC20H17ClF3N3
Molecular Weight391.82 g/mol
Exact Mass391.11
IUPAC Name1-(3-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFC(F)(F)c1ccc(-c2nn(-c3cccc(Cl)c3)c3c2CCCCN3)cc1
InChIInChI=1S/C20H17ClF3N3/c21-15-4-3-5-16(12-15)27-19-17(6-1-2-11-25-19)18(26-27)13-7-9-14(10-8-13)20(22,23)24/h3-5,7-10,12,25H,1-2,6,11H2
InChIKeyQEFKWKDZCSEOTL-UHFFFAOYSA-N
XLogP5.96
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.82
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4692337
3-(2,4-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4544090
1-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4572183
1-(3-bromophenyl)-3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4263647
3-(2,6-dichlorophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3970332
3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3358302
3-(3-iodophenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3933009
3-(5-bromo-3-pyridinyl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3600824
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4040442
3-(3,5-dimethoxyphenyl)-1-[3-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4020676
3-(3,4-dimethoxyphenyl)-1-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3887589
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 1-(3-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(3-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 5253118) is 1-(3-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(3-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is FC(F)(F)c1ccc(-c2nn(-c3cccc(Cl)c3)c3c2CCCCN3)cc1.
What is the InChIKey of 1-(3-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is QEFKWKDZCSEOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3/c21-15-4-3-5-16(12-15)27-19-17(6-1-2-11-25-19)18(26-27)13-7-9-14(10-8-13)20(22,23)24/h3-5,7-10,12,25H,1-2,6,11H2.
What are the key properties of 1-(3-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(3-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 391.82 g/mol, XLogP of 5.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 5253118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).