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

C22H20ClN3O2 — CID 4035375

IUPAC3-(1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1ccc(Cl)cc1-n1nc(-c2cc3ccccc3o2)c2c1NCCCC2
InChIInChI=1S/C22H20ClN3O2/c1-27-19-10-9-15(23)13-17(19)26-22-16(7-4-5-11-24-22)21(25-26)20-12-14-6-2-3-8-18(14)28-20/h2-3,6,8-10,12-13,24H,4-5,7,11H2,1H3
InChIKeyUILVPONJOKPLJF-UHFFFAOYSA-N
MW393.87 g/mol
LogP5.70
Rot. Bonds3

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

3-(1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4035375) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID4035375
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name3-(1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1ccc(Cl)cc1-n1nc(-c2cc3ccccc3o2)c2c1NCCCC2
InChIInChI=1S/C22H20ClN3O2/c1-27-19-10-9-15(23)13-17(19)26-22-16(7-4-5-11-24-22)21(25-26)20-12-14-6-2-3-8-18(14)28-20/h2-3,6,8-10,12-13,24H,4-5,7,11H2,1H3
InChIKeyUILVPONJOKPLJF-UHFFFAOYSA-N
XLogP5.70
TPSA52.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4035375) is 3-(1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is COc1ccc(Cl)cc1-n1nc(-c2cc3ccccc3o2)c2c1NCCCC2.
What is the InChIKey of 3-(1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is UILVPONJOKPLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-27-19-10-9-15(23)13-17(19)26-22-16(7-4-5-11-24-22)21(25-26)20-12-14-6-2-3-8-18(14)28-20/h2-3,6,8-10,12-13,24H,4-5,7,11H2,1H3.
What are the key properties of 3-(1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 393.87 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4035375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).