3-(1,3-diphenylpyrazol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C22H21N5 — CID 2421083

IUPAC3-(1,3-diphenylpyrazol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(-c2cc(-c3nnc4n3CCCCC4)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H21N5/c1-4-10-17(11-5-1)19-16-20(27(25-19)18-12-6-2-7-13-18)22-24-23-21-14-8-3-9-15-26(21)22/h1-2,4-7,10-13,16H,3,8-9,14-15H2
InChIKeyOJWYSFAMWIPXGG-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.52
Rot. Bonds3

About 3-(1,3-diphenylpyrazol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-(1,3-diphenylpyrazol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 2421083) has the molecular formula C22H21N5 and a molecular weight of 355.44 g/mol. Its IUPAC name is 3-(1,3-diphenylpyrazol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(1,3-diphenylpyrazol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID2421083
Molecular FormulaC22H21N5
Molecular Weight355.44 g/mol
Exact Mass355.18
IUPAC Name3-(1,3-diphenylpyrazol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESc1ccc(-c2cc(-c3nnc4n3CCCCC4)n(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H21N5/c1-4-10-17(11-5-1)19-16-20(27(25-19)18-12-6-2-7-13-18)22-24-23-21-14-8-3-9-15-26(21)22/h1-2,4-7,10-13,16H,3,8-9,14-15H2
InChIKeyOJWYSFAMWIPXGG-UHFFFAOYSA-N
XLogP4.52
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-diphenylpyrazol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-(1,3-diphenylpyrazol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 2421083) is 3-(1,3-diphenylpyrazol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-(1,3-diphenylpyrazol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-(1,3-diphenylpyrazol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is c1ccc(-c2cc(-c3nnc4n3CCCCC4)n(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-(1,3-diphenylpyrazol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is OJWYSFAMWIPXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5/c1-4-10-17(11-5-1)19-16-20(27(25-19)18-12-6-2-7-13-18)22-24-23-21-14-8-3-9-15-26(21)22/h1-2,4-7,10-13,16H,3,8-9,14-15H2.
What are the key properties of 3-(1,3-diphenylpyrazol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-(1,3-diphenylpyrazol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 355.44 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-diphenylpyrazol-5-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 2421083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).