3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C19H16ClF2N3 — CID 5131542

IUPAC3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2NCCCC3)c(F)c1
InChIInChI=1S/C19H16ClF2N3/c20-13-6-4-12(5-7-13)18-15-3-1-2-10-23-19(15)25(24-18)17-9-8-14(21)11-16(17)22/h4-9,11,23H,1-3,10H2
InChIKeyCDSQKJDPPGCOGC-UHFFFAOYSA-N
MW359.81 g/mol
LogP5.22
Rot. Bonds2

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

3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 5131542) has the molecular formula C19H16ClF2N3 and a molecular weight of 359.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID5131542
Molecular FormulaC19H16ClF2N3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2NCCCC3)c(F)c1
InChIInChI=1S/C19H16ClF2N3/c20-13-6-4-12(5-7-13)18-15-3-1-2-10-23-19(15)25(24-18)17-9-8-14(21)11-16(17)22/h4-9,11,23H,1-3,10H2
InChIKeyCDSQKJDPPGCOGC-UHFFFAOYSA-N
XLogP5.22
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.81
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 5131542) is 3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Fc1ccc(-n2nc(-c3ccc(Cl)cc3)c3c2NCCCC3)c(F)c1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is CDSQKJDPPGCOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF2N3/c20-13-6-4-12(5-7-13)18-15-3-1-2-10-23-19(15)25(24-18)17-9-8-14(21)11-16(17)22/h4-9,11,23H,1-3,10H2.
What are the key properties of 3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 359.81 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 5131542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).