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

C29H31N3 — CID 3917095

IUPAC1-(2,3-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCc1cccc(-n2nc(CC(c3ccccc3)c3ccccc3)c3c2NCCCC3)c1C
InChIInChI=1S/C29H31N3/c1-21-12-11-18-28(22(21)2)32-29-25(17-9-10-19-30-29)27(31-32)20-26(23-13-5-3-6-14-23)24-15-7-4-8-16-24/h3-8,11-16,18,26,30H,9-10,17,19-20H2,1-2H3
InChIKeyPBPZDTSDTYBQMI-UHFFFAOYSA-N
MW421.59 g/mol
LogP6.61
Rot. Bonds5

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

1-(2,3-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3917095) has the molecular formula C29H31N3 and a molecular weight of 421.59 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3917095
Molecular FormulaC29H31N3
Molecular Weight421.59 g/mol
Exact Mass421.25
IUPAC Name1-(2,3-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCc1cccc(-n2nc(CC(c3ccccc3)c3ccccc3)c3c2NCCCC3)c1C
InChIInChI=1S/C29H31N3/c1-21-12-11-18-28(22(21)2)32-29-25(17-9-10-19-30-29)27(31-32)20-26(23-13-5-3-6-14-23)24-15-7-4-8-16-24/h3-8,11-16,18,26,30H,9-10,17,19-20H2,1-2H3
InChIKeyPBPZDTSDTYBQMI-UHFFFAOYSA-N
XLogP6.61
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

3-(2,2-diphenylethyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4241523
1-(2,3-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3996113
1-(2,5-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4264881
1-(2,3-dimethylphenyl)-3-propyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4675692
1-(2,3-dimethylphenyl)-3-pentan-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4028965
1-(2-bromophenyl)-3-(2,2-diphenylethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5025539
3-[3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl]benzoic acid
CID 3559402
3-(2,2-diphenylethyl)-1-(4-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5205012
1-(2,3-dichlorophenyl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5141563
1-(2-methylphenyl)-3-(pyridin-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4014106
1-(2,3-dimethylphenyl)-3-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4007186
1-(2,3-dimethylphenyl)-3-phenyl-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5244134

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3917095) is 1-(2,3-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is Cc1cccc(-n2nc(CC(c3ccccc3)c3ccccc3)c3c2NCCCC3)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is PBPZDTSDTYBQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3/c1-21-12-11-18-28(22(21)2)32-29-25(17-9-10-19-30-29)27(31-32)20-26(23-13-5-3-6-14-23)24-15-7-4-8-16-24/h3-8,11-16,18,26,30H,9-10,17,19-20H2,1-2H3.
What are the key properties of 1-(2,3-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(2,3-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 421.59 g/mol, XLogP of 6.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3917095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).