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

C17H14BrF2N3S — CID 4043851

IUPAC3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFc1ccc(-n2nc(-c3ccc(Br)s3)c3c2NCCCC3)c(F)c1
InChIInChI=1S/C17H14BrF2N3S/c18-15-7-6-14(24-15)16-11-3-1-2-8-21-17(11)23(22-16)13-5-4-10(19)9-12(13)20/h4-7,9,21H,1-3,8H2
InChIKeyFKFUUUQDAJOXRF-UHFFFAOYSA-N
MW410.29 g/mol
LogP5.39
Rot. Bonds2

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

3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4043851) has the molecular formula C17H14BrF2N3S and a molecular weight of 410.29 g/mol. Its IUPAC name is 3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID4043851
Molecular FormulaC17H14BrF2N3S
Molecular Weight410.29 g/mol
Exact Mass409.01
IUPAC Name3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESFc1ccc(-n2nc(-c3ccc(Br)s3)c3c2NCCCC3)c(F)c1
InChIInChI=1S/C17H14BrF2N3S/c18-15-7-6-14(24-15)16-11-3-1-2-8-21-17(11)23(22-16)13-5-4-10(19)9-12(13)20/h4-7,9,21H,1-3,8H2
InChIKeyFKFUUUQDAJOXRF-UHFFFAOYSA-N
XLogP5.39
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.29
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5131542
1-(2,4-difluorophenyl)-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4042026
3-(5-bromothiophen-2-yl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4545150
1-(2,4-dimethylphenyl)-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5126121
3-(4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5179567
3-(5-bromothiophen-2-yl)-1-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3694070
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5042977
3-(5-bromothiophen-2-yl)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4559567
1-(4-chlorophenyl)-3-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3922402
3-(2-chloro-4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4315412
1-(2-fluorophenyl)-3-(5-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4998025
1-(2-methyl-5-nitrophenyl)-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4595747

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4043851) is 3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Fc1ccc(-n2nc(-c3ccc(Br)s3)c3c2NCCCC3)c(F)c1.
What is the InChIKey of 3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is FKFUUUQDAJOXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF2N3S/c18-15-7-6-14(24-15)16-11-3-1-2-8-21-17(11)23(22-16)13-5-4-10(19)9-12(13)20/h4-7,9,21H,1-3,8H2.
What are the key properties of 3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(5-bromothiophen-2-yl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 410.29 g/mol, XLogP of 5.39, 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-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4043851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).