1-(2,5-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C21H23N3 — CID 5090651

IUPAC1-(2,5-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(C)c(-n2nc(-c3ccccc3)c3c2NCCCC3)c1
InChIInChI=1S/C21H23N3/c1-15-11-12-16(2)19(14-15)24-21-18(10-6-7-13-22-21)20(23-24)17-8-4-3-5-9-17/h3-5,8-9,11-12,14,22H,6-7,10,13H2,1-2H3
InChIKeyPDFZTYGYICGLIP-UHFFFAOYSA-N
MW317.44 g/mol
LogP4.90
Rot. Bonds2

About 1-(2,5-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

1-(2,5-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 5090651) has the molecular formula C21H23N3 and a molecular weight of 317.44 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID5090651
Molecular FormulaC21H23N3
Molecular Weight317.44 g/mol
Exact Mass317.19
IUPAC Name1-(2,5-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1ccc(C)c(-n2nc(-c3ccccc3)c3c2NCCCC3)c1
InChIInChI=1S/C21H23N3/c1-15-11-12-16(2)19(14-15)24-21-18(10-6-7-13-22-21)20(23-24)17-8-4-3-5-9-17/h3-5,8-9,11-12,14,22H,6-7,10,13H2,1-2H3
InChIKeyPDFZTYGYICGLIP-UHFFFAOYSA-N
XLogP4.90
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 5090651) is 1-(2,5-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1ccc(C)c(-n2nc(-c3ccccc3)c3c2NCCCC3)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is PDFZTYGYICGLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3/c1-15-11-12-16(2)19(14-15)24-21-18(10-6-7-13-22-21)20(23-24)17-8-4-3-5-9-17/h3-5,8-9,11-12,14,22H,6-7,10,13H2,1-2H3.
What are the key properties of 1-(2,5-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(2,5-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 317.44 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 5090651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).