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

C17H15BrFN3S — CID 3992670

IUPAC3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFc1ccc(-n2nc(-c3ccc(Br)s3)c3c2NCCCC3)cc1
InChIInChI=1S/C17H15BrFN3S/c18-15-9-8-14(23-15)16-13-3-1-2-10-20-17(13)22(21-16)12-6-4-11(19)5-7-12/h4-9,20H,1-3,10H2
InChIKeyNNDBNSHAUOUHQH-UHFFFAOYSA-N
MW392.30 g/mol
LogP5.25
Rot. Bonds2

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

3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3992670) has the molecular formula C17H15BrFN3S and a molecular weight of 392.30 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3992670
Molecular FormulaC17H15BrFN3S
Molecular Weight392.30 g/mol
Exact Mass391.02
IUPAC Name3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFc1ccc(-n2nc(-c3ccc(Br)s3)c3c2NCCCC3)cc1
InChIInChI=1S/C17H15BrFN3S/c18-15-9-8-14(23-15)16-13-3-1-2-10-20-17(13)22(21-16)12-6-4-11(19)5-7-12/h4-9,20H,1-3,10H2
InChIKeyNNDBNSHAUOUHQH-UHFFFAOYSA-N
XLogP5.25
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.30
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3992670) is 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Fc1ccc(-n2nc(-c3ccc(Br)s3)c3c2NCCCC3)cc1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is NNDBNSHAUOUHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3S/c18-15-9-8-14(23-15)16-13-3-1-2-10-20-17(13)22(21-16)12-6-4-11(19)5-7-12/h4-9,20H,1-3,10H2.
What are the key properties of 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 392.30 g/mol, XLogP of 5.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromothiophen-2-yl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3992670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).