4-[3-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile

C20H17BrN4 — CID 3994172

IUPAC4-[3-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nc(-c3ccccc3Br)c3c2NCCCC3)cc1
InChIInChI=1S/C20H17BrN4/c21-18-7-2-1-5-16(18)19-17-6-3-4-12-23-20(17)25(24-19)15-10-8-14(13-22)9-11-15/h1-2,5,7-11,23H,3-4,6,12H2
InChIKeyFIPCOAXSBHLNAI-UHFFFAOYSA-N
MW393.29 g/mol
LogP4.92
Rot. Bonds2

About 4-[3-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile

4-[3-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile (PubChem CID 3994172) has the molecular formula C20H17BrN4 and a molecular weight of 393.29 g/mol. Its IUPAC name is 4-[3-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile
PubChem CID3994172
Molecular FormulaC20H17BrN4
Molecular Weight393.29 g/mol
Exact Mass392.06
IUPAC Name4-[3-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nc(-c3ccccc3Br)c3c2NCCCC3)cc1
InChIInChI=1S/C20H17BrN4/c21-18-7-2-1-5-16(18)19-17-6-3-4-12-23-20(17)25(24-19)15-10-8-14(13-22)9-11-15/h1-2,5,7-11,23H,3-4,6,12H2
InChIKeyFIPCOAXSBHLNAI-UHFFFAOYSA-N
XLogP4.92
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.29
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(2-bromophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
CID 3971026
3-(2-bromophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3935089
3-(2-bromophenyl)-1-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4666311
4-[3-(1-benzofuran-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile
CID 3581463
4-[3-(2,3-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
CID 5110008
1-(4-fluorophenyl)-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3982463
4-(3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzonitrile
CID 4587072
1-(4-ethylphenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3283827
1-(2-bromophenyl)-3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4040441
4-[3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzonitrile
CID 4274654
3-(2-iodophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3925288
1-(2-bromophenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4019850

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile?
The IUPAC name of 4-[3-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile (CID 3994172) is 4-[3-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile is N#Cc1ccc(-n2nc(-c3ccccc3Br)c3c2NCCCC3)cc1.
What is the InChIKey of 4-[3-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile?
The InChIKey is FIPCOAXSBHLNAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4/c21-18-7-2-1-5-16(18)19-17-6-3-4-12-23-20(17)25(24-19)15-10-8-14(13-22)9-11-15/h1-2,5,7-11,23H,3-4,6,12H2.
What are the key properties of 4-[3-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile?
4-[3-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile has a molecular weight of 393.29 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile is sourced from PubChem (CID 3994172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).