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

C20H27ClN4 — CID 3979215

IUPAC1-(3-chlorophenyl)-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCN1CCCCC1c1nn(-c2cccc(Cl)c2)c2c1CCCCN2
InChIInChI=1S/C20H27ClN4/c1-2-24-13-6-4-11-18(24)19-17-10-3-5-12-22-20(17)25(23-19)16-9-7-8-15(21)14-16/h7-9,14,18,22H,2-6,10-13H2,1H3
InChIKeyCUTYDIXKWZDZHR-UHFFFAOYSA-N
MW358.92 g/mol
LogP4.82
Rot. Bonds3

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

1-(3-chlorophenyl)-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3979215) has the molecular formula C20H27ClN4 and a molecular weight of 358.92 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3979215
Molecular FormulaC20H27ClN4
Molecular Weight358.92 g/mol
Exact Mass358.19
IUPAC Name1-(3-chlorophenyl)-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCN1CCCCC1c1nn(-c2cccc(Cl)c2)c2c1CCCCN2
InChIInChI=1S/C20H27ClN4/c1-2-24-13-6-4-11-18(24)19-17-10-3-5-12-22-20(17)25(23-19)16-9-7-8-15(21)14-16/h7-9,14,18,22H,2-6,10-13H2,1H3
InChIKeyCUTYDIXKWZDZHR-UHFFFAOYSA-N
XLogP4.82
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.92
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-(4-chloro-2-methylphenyl)-3-(1-ethylpiperidin-2-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5173174
3-(1-benzylpiperidin-2-yl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4213852
1-ethyl-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3613647
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-ethylpiperidin-2-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4035152
3-(1-benzylpiperidin-2-yl)-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4693184
3-(1-benzylpiperidin-3-yl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5163158
1-(2,5-dichlorophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4545737
1-(2-ethylphenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4235028
3-(1-ethylpiperidin-2-yl)-1-[2-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4041891
1-(4-iodophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4675623
3-(1-benzylpiperidin-4-yl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4538093
1-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4572183

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(3-chlorophenyl)-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3979215) is 1-(3-chlorophenyl)-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(3-chlorophenyl)-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(3-chlorophenyl)-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is CCN1CCCCC1c1nn(-c2cccc(Cl)c2)c2c1CCCCN2.
What is the InChIKey of 1-(3-chlorophenyl)-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is CUTYDIXKWZDZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4/c1-2-24-13-6-4-11-18(24)19-17-10-3-5-12-22-20(17)25(23-19)16-9-7-8-15(21)14-16/h7-9,14,18,22H,2-6,10-13H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(3-chlorophenyl)-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 358.92 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3979215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).