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

C23H27N3O — CID 3336255

IUPAC3-(3,5-dimethylphenyl)-1-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCCOc1ccccc1-n1nc(-c2cc(C)cc(C)c2)c2c1NCCCC2
InChIInChI=1S/C23H27N3O/c1-4-27-21-11-6-5-10-20(21)26-23-19(9-7-8-12-24-23)22(25-26)18-14-16(2)13-17(3)15-18/h5-6,10-11,13-15,24H,4,7-9,12H2,1-3H3
InChIKeyJQVVFAFFJJNCDS-UHFFFAOYSA-N
MW361.49 g/mol
LogP5.30
Rot. Bonds4

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

3-(3,5-dimethylphenyl)-1-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3336255) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-1-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-1-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3336255
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name3-(3,5-dimethylphenyl)-1-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCCOc1ccccc1-n1nc(-c2cc(C)cc(C)c2)c2c1NCCCC2
InChIInChI=1S/C23H27N3O/c1-4-27-21-11-6-5-10-20(21)26-23-19(9-7-8-12-24-23)22(25-26)18-14-16(2)13-17(3)15-18/h5-6,10-11,13-15,24H,4,7-9,12H2,1-3H3
InChIKeyJQVVFAFFJJNCDS-UHFFFAOYSA-N
XLogP5.30
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.49
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chloro-4-fluorophenyl)-1-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4573265
1-(2-ethoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5146025
1-(2-ethoxyphenyl)-3-(4-phenylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3488502
1-(2-ethoxyphenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4223361
1-(2-ethylphenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4312974
3-(3,5-dimethylphenyl)-1-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4544798
1-(2,4-dichlorophenyl)-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4024636
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4018458
3-(2,6-dichlorophenyl)-1-(2-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4269237
1-(2-ethoxyphenyl)-3-(2-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3586899
3-(4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5179567
1-(2,5-dimethylphenyl)-3-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5090651

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylphenyl)-1-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(3,5-dimethylphenyl)-1-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3336255) is 3-(3,5-dimethylphenyl)-1-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-1-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(3,5-dimethylphenyl)-1-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is CCOc1ccccc1-n1nc(-c2cc(C)cc(C)c2)c2c1NCCCC2.
What is the InChIKey of 3-(3,5-dimethylphenyl)-1-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is JQVVFAFFJJNCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-4-27-21-11-6-5-10-20(21)26-23-19(9-7-8-12-24-23)22(25-26)18-14-16(2)13-17(3)15-18/h5-6,10-11,13-15,24H,4,7-9,12H2,1-3H3.
What are the key properties of 3-(3,5-dimethylphenyl)-1-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(3,5-dimethylphenyl)-1-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 361.49 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-1-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3336255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).