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

C27H27N3 — CID 4255284

IUPAC1-(4-ethylphenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCCc1ccc(-n2nc(-c3ccc(-c4ccccc4)cc3)c3c2NCCCC3)cc1
InChIInChI=1S/C27H27N3/c1-2-20-11-17-24(18-12-20)30-27-25(10-6-7-19-28-27)26(29-30)23-15-13-22(14-16-23)21-8-4-3-5-9-21/h3-5,8-9,11-18,28H,2,6-7,10,19H2,1H3
InChIKeyFPNUVMGQCMBRGG-UHFFFAOYSA-N
MW393.53 g/mol
LogP6.52
Rot. Bonds4

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

1-(4-ethylphenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4255284) has the molecular formula C27H27N3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID4255284
Molecular FormulaC27H27N3
Molecular Weight393.53 g/mol
Exact Mass393.22
IUPAC Name1-(4-ethylphenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCCc1ccc(-n2nc(-c3ccc(-c4ccccc4)cc3)c3c2NCCCC3)cc1
InChIInChI=1S/C27H27N3/c1-2-20-11-17-24(18-12-20)30-27-25(10-6-7-19-28-27)26(29-30)23-15-13-22(14-16-23)21-8-4-3-5-9-21/h3-5,8-9,11-18,28H,2,6-7,10,19H2,1H3
InChIKeyFPNUVMGQCMBRGG-UHFFFAOYSA-N
XLogP6.52
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(4-ethylphenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4255284) is 1-(4-ethylphenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(4-ethylphenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(4-ethylphenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is CCc1ccc(-n2nc(-c3ccc(-c4ccccc4)cc3)c3c2NCCCC3)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is FPNUVMGQCMBRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3/c1-2-20-11-17-24(18-12-20)30-27-25(10-6-7-19-28-27)26(29-30)23-15-13-22(14-16-23)21-8-4-3-5-9-21/h3-5,8-9,11-18,28H,2,6-7,10,19H2,1H3.
What are the key properties of 1-(4-ethylphenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(4-ethylphenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 393.53 g/mol, XLogP of 6.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4255284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).