1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C21H23N3O2 — CID 5174718

IUPAC1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1ccc(-c2nn(-c3ccc(OC)cc3)c3c2CCCCN3)cc1
InChIInChI=1S/C21H23N3O2/c1-25-17-10-6-15(7-11-17)20-19-5-3-4-14-22-21(19)24(23-20)16-8-12-18(26-2)13-9-16/h6-13,22H,3-5,14H2,1-2H3
InChIKeyZYSOJXDSOCQXMC-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.30
Rot. Bonds4

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

1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 5174718) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID5174718
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1ccc(-c2nn(-c3ccc(OC)cc3)c3c2CCCCN3)cc1
InChIInChI=1S/C21H23N3O2/c1-25-17-10-6-15(7-11-17)20-19-5-3-4-14-22-21(19)24(23-20)16-8-12-18(26-2)13-9-16/h6-13,22H,3-5,14H2,1-2H3
InChIKeyZYSOJXDSOCQXMC-UHFFFAOYSA-N
XLogP4.30
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 5174718) is 1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is COc1ccc(-c2nn(-c3ccc(OC)cc3)c3c2CCCCN3)cc1.
What is the InChIKey of 1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is ZYSOJXDSOCQXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-25-17-10-6-15(7-11-17)20-19-5-3-4-14-22-21(19)24(23-20)16-8-12-18(26-2)13-9-16/h6-13,22H,3-5,14H2,1-2H3.
What are the key properties of 1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 349.43 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 5174718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).