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

C22H25N3 — CID 3283827

IUPAC1-(4-ethylphenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCCc1ccc(-n2nc(-c3ccccc3C)c3c2NCCCC3)cc1
InChIInChI=1S/C22H25N3/c1-3-17-11-13-18(14-12-17)25-22-20(10-6-7-15-23-22)21(24-25)19-9-5-4-8-16(19)2/h4-5,8-9,11-14,23H,3,6-7,10,15H2,1-2H3
InChIKeyCCGVZGFARNYCPV-UHFFFAOYSA-N
MW331.46 g/mol
LogP5.16
Rot. Bonds3

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

1-(4-ethylphenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3283827) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(4-ethylphenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3283827
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC Name1-(4-ethylphenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCCc1ccc(-n2nc(-c3ccccc3C)c3c2NCCCC3)cc1
InChIInChI=1S/C22H25N3/c1-3-17-11-13-18(14-12-17)25-22-20(10-6-7-15-23-22)21(24-25)19-9-5-4-8-16(19)2/h4-5,8-9,11-14,23H,3,6-7,10,15H2,1-2H3
InChIKeyCCGVZGFARNYCPV-UHFFFAOYSA-N
XLogP5.16
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.46
LogP ≤ 55.16
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-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(4-ethylphenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3283827) is 1-(4-ethylphenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(4-ethylphenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(4-ethylphenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is CCc1ccc(-n2nc(-c3ccccc3C)c3c2NCCCC3)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is CCGVZGFARNYCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3/c1-3-17-11-13-18(14-12-17)25-22-20(10-6-7-15-23-22)21(24-25)19-9-5-4-8-16(19)2/h4-5,8-9,11-14,23H,3,6-7,10,15H2,1-2H3.
What are the key properties of 1-(4-ethylphenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(4-ethylphenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 331.46 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3283827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).