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

C22H18N4O — CID 3581463

IUPAC4-[3-(1-benzofuran-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nc(-c3cc4ccccc4o3)c3c2NCCCC3)cc1
InChIInChI=1S/C22H18N4O/c23-14-15-8-10-17(11-9-15)26-22-18(6-3-4-12-24-22)21(25-26)20-13-16-5-1-2-7-19(16)27-20/h1-2,5,7-11,13,24H,3-4,6,12H2
InChIKeyWCALSBHZKDTCRW-UHFFFAOYSA-N
MW354.41 g/mol
LogP4.91
Rot. Bonds2

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

4-[3-(1-benzofuran-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile (PubChem CID 3581463) has the molecular formula C22H18N4O and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[3-(1-benzofuran-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(1-benzofuran-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile
PubChem CID3581463
Molecular FormulaC22H18N4O
Molecular Weight354.41 g/mol
Exact Mass354.15
IUPAC Name4-[3-(1-benzofuran-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2nc(-c3cc4ccccc4o3)c3c2NCCCC3)cc1
InChIInChI=1S/C22H18N4O/c23-14-15-8-10-17(11-9-15)26-22-18(6-3-4-12-24-22)21(25-26)20-13-16-5-1-2-7-19(16)27-20/h1-2,5,7-11,13,24H,3-4,6,12H2
InChIKeyWCALSBHZKDTCRW-UHFFFAOYSA-N
XLogP4.91
TPSA66.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(2-bromophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile
CID 3994172
3-(1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4035375
3-(1-benzofuran-2-yl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3913215
4-(3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzonitrile
CID 4587072
4-[3-(methoxymethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzonitrile
CID 4274654
4-[3-(4-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
CID 3942063
4-[3-(2,3-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
CID 5110008
1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5174718
3-(2-bromophenyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3935089
1-(4-chlorophenyl)-3-pyridin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3975850
1-(4-fluorophenyl)-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3982463
1-(3-chloro-4-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5140463

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-benzofuran-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile?
The IUPAC name of 4-[3-(1-benzofuran-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile (CID 3581463) is 4-[3-(1-benzofuran-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(1-benzofuran-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(1-benzofuran-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile is N#Cc1ccc(-n2nc(-c3cc4ccccc4o3)c3c2NCCCC3)cc1.
What is the InChIKey of 4-[3-(1-benzofuran-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile?
The InChIKey is WCALSBHZKDTCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O/c23-14-15-8-10-17(11-9-15)26-22-18(6-3-4-12-24-22)21(25-26)20-13-16-5-1-2-7-19(16)27-20/h1-2,5,7-11,13,24H,3-4,6,12H2.
What are the key properties of 4-[3-(1-benzofuran-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile?
4-[3-(1-benzofuran-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile has a molecular weight of 354.41 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-benzofuran-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile is sourced from PubChem (CID 3581463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).