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

C21H30N4 — CID 4235028

IUPAC1-(2-ethylphenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCc1ccccc1-n1nc(C2CCCCN2C)c2c1NCCCC2
InChIInChI=1S/C21H30N4/c1-3-16-10-4-5-12-18(16)25-21-17(11-6-8-14-22-21)20(23-25)19-13-7-9-15-24(19)2/h4-5,10,12,19,22H,3,6-9,11,13-15H2,1-2H3
InChIKeyFXXSJSVIIPFCTI-UHFFFAOYSA-N
MW338.50 g/mol
LogP4.34
Rot. Bonds3

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

1-(2-ethylphenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 4235028) has the molecular formula C21H30N4 and a molecular weight of 338.50 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(2-ethylphenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID4235028
Molecular FormulaC21H30N4
Molecular Weight338.50 g/mol
Exact Mass338.25
IUPAC Name1-(2-ethylphenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCc1ccccc1-n1nc(C2CCCCN2C)c2c1NCCCC2
InChIInChI=1S/C21H30N4/c1-3-16-10-4-5-12-18(16)25-21-17(11-6-8-14-22-21)20(23-25)19-13-7-9-15-24(19)2/h4-5,10,12,19,22H,3,6-9,11,13-15H2,1-2H3
InChIKeyFXXSJSVIIPFCTI-UHFFFAOYSA-N
XLogP4.34
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 ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-ethylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3897169
3-cyclohexyl-1-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3338910
1-(2,5-dichlorophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4545737
3-(1-methylpiperidin-2-yl)-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3970590
1-(4-iodophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4675623
1-(2,4-dimethylphenyl)-3-(1-methylpiperidin-2-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3904451
1-(2,4-dichlorophenyl)-3-(1-methylpiperidin-2-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4301757
3-(1-methylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3981333
1-(3-chlorophenyl)-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3979215
1-(3-chloro-2-methylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4241521
3-(1-ethylpiperidin-2-yl)-1-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4041891
1-methyl-3-(1-methylpiperidin-2-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4669426

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(2-ethylphenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 4235028) is 1-(2-ethylphenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(2-ethylphenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(2-ethylphenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is CCc1ccccc1-n1nc(C2CCCCN2C)c2c1NCCCC2.
What is the InChIKey of 1-(2-ethylphenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is FXXSJSVIIPFCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4/c1-3-16-10-4-5-12-18(16)25-21-17(11-6-8-14-22-21)20(23-25)19-13-7-9-15-24(19)2/h4-5,10,12,19,22H,3,6-9,11,13-15H2,1-2H3.
What are the key properties of 1-(2-ethylphenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(2-ethylphenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 338.50 g/mol, XLogP of 4.34, 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-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 4235028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).