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

C22H32N4 — CID 4290772

IUPAC1-(2,5-dimethylphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCN1CCC(c2nn(-c3cc(C)ccc3C)c3c2CCCCN3)CC1
InChIInChI=1S/C22H32N4/c1-4-25-13-10-18(11-14-25)21-19-7-5-6-12-23-22(19)26(24-21)20-15-16(2)8-9-17(20)3/h8-9,15,18,23H,4-7,10-14H2,1-3H3
InChIKeySCWFYQJXEZCRLJ-UHFFFAOYSA-N
MW352.53 g/mol
LogP4.44
Rot. Bonds3

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

1-(2,5-dimethylphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 4290772) has the molecular formula C22H32N4 and a molecular weight of 352.53 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID4290772
Molecular FormulaC22H32N4
Molecular Weight352.53 g/mol
Exact Mass352.26
IUPAC Name1-(2,5-dimethylphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCN1CCC(c2nn(-c3cc(C)ccc3C)c3c2CCCCN3)CC1
InChIInChI=1S/C22H32N4/c1-4-25-13-10-18(11-14-25)21-19-7-5-6-12-23-22(19)26(24-21)20-15-16(2)8-9-17(20)3/h8-9,15,18,23H,4-7,10-14H2,1-3H3
InChIKeySCWFYQJXEZCRLJ-UHFFFAOYSA-N
XLogP4.44
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.53
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(2,5-dimethylphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 4290772) is 1-(2,5-dimethylphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(2,5-dimethylphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is CCN1CCC(c2nn(-c3cc(C)ccc3C)c3c2CCCCN3)CC1.
What is the InChIKey of 1-(2,5-dimethylphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is SCWFYQJXEZCRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4/c1-4-25-13-10-18(11-14-25)21-19-7-5-6-12-23-22(19)26(24-21)20-15-16(2)8-9-17(20)3/h8-9,15,18,23H,4-7,10-14H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(2,5-dimethylphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 352.53 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 4290772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).