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

C21H30N4 — CID 3897169

IUPAC1-(2-ethylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCc1ccccc1-n1nc(C2CCN(C)CC2)c2c1NCCCC2
InChIInChI=1S/C21H30N4/c1-3-16-8-4-5-10-19(16)25-21-18(9-6-7-13-22-21)20(23-25)17-11-14-24(2)15-12-17/h4-5,8,10,17,22H,3,6-7,9,11-15H2,1-2H3
InChIKeyGUQPRHYTWAVWOB-UHFFFAOYSA-N
MW338.50 g/mol
LogP3.99
Rot. Bonds3

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

1-(2-ethylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3897169) has the molecular formula C21H30N4 and a molecular weight of 338.50 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(2-ethylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3897169
Molecular FormulaC21H30N4
Molecular Weight338.50 g/mol
Exact Mass338.25
IUPAC Name1-(2-ethylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCc1ccccc1-n1nc(C2CCN(C)CC2)c2c1NCCCC2
InChIInChI=1S/C21H30N4/c1-3-16-8-4-5-10-19(16)25-21-18(9-6-7-13-22-21)20(23-25)17-11-14-24(2)15-12-17/h4-5,8,10,17,22H,3,6-7,9,11-15H2,1-2H3
InChIKeyGUQPRHYTWAVWOB-UHFFFAOYSA-N
XLogP3.99
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(2-ethylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3897169) is 1-(2-ethylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(2-ethylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(2-ethylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is CCc1ccccc1-n1nc(C2CCN(C)CC2)c2c1NCCCC2.
What is the InChIKey of 1-(2-ethylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is GUQPRHYTWAVWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4/c1-3-16-8-4-5-10-19(16)25-21-18(9-6-7-13-22-21)20(23-25)17-11-14-24(2)15-12-17/h4-5,8,10,17,22H,3,6-7,9,11-15H2,1-2H3.
What are the key properties of 1-(2-ethylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(2-ethylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 338.50 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3897169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).