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

C21H21ClFN3 — CID 3259737

IUPAC3-(2-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(-n2nc(-c3ccc(F)cc3Cl)c3c2NCCCC3)cc1C
InChIInChI=1S/C21H21ClFN3/c1-13-6-8-16(11-14(13)2)26-21-18(5-3-4-10-24-21)20(25-26)17-9-7-15(23)12-19(17)22/h6-9,11-12,24H,3-5,10H2,1-2H3
InChIKeyXTPBFEXQECJFKK-UHFFFAOYSA-N
MW369.87 g/mol
LogP5.70
Rot. Bonds2

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

3-(2-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3259737) has the molecular formula C21H21ClFN3 and a molecular weight of 369.87 g/mol. Its IUPAC name is 3-(2-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(2-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3259737
Molecular FormulaC21H21ClFN3
Molecular Weight369.87 g/mol
Exact Mass369.14
IUPAC Name3-(2-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(-n2nc(-c3ccc(F)cc3Cl)c3c2NCCCC3)cc1C
InChIInChI=1S/C21H21ClFN3/c1-13-6-8-16(11-14(13)2)26-21-18(5-3-4-10-24-21)20(25-26)17-9-7-15(23)12-19(17)22/h6-9,11-12,24H,3-5,10H2,1-2H3
InChIKeyXTPBFEXQECJFKK-UHFFFAOYSA-N
XLogP5.70
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.87
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(2-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3259737) is 3-(2-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(2-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(2-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1ccc(-n2nc(-c3ccc(F)cc3Cl)c3c2NCCCC3)cc1C.
What is the InChIKey of 3-(2-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is XTPBFEXQECJFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3/c1-13-6-8-16(11-14(13)2)26-21-18(5-3-4-10-24-21)20(25-26)17-9-7-15(23)12-19(17)22/h6-9,11-12,24H,3-5,10H2,1-2H3.
What are the key properties of 3-(2-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(2-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 369.87 g/mol, XLogP of 5.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-fluorophenyl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3259737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).