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

C21H29N3 — CID 3338910

IUPAC3-cyclohexyl-1-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCc1ccccc1-n1nc(C2CCCCC2)c2c1NCCCC2
InChIInChI=1S/C21H29N3/c1-2-16-10-6-7-14-19(16)24-21-18(13-8-9-15-22-21)20(23-24)17-11-4-3-5-12-17/h6-7,10,14,17,22H,2-5,8-9,11-13,15H2,1H3
InChIKeyLAPGWTBVGWTFBR-UHFFFAOYSA-N
MW323.48 g/mol
LogP5.23
Rot. Bonds3

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

3-cyclohexyl-1-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3338910) has the molecular formula C21H29N3 and a molecular weight of 323.48 g/mol. Its IUPAC name is 3-cyclohexyl-1-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name3-cyclohexyl-1-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3338910
Molecular FormulaC21H29N3
Molecular Weight323.48 g/mol
Exact Mass323.24
IUPAC Name3-cyclohexyl-1-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCc1ccccc1-n1nc(C2CCCCC2)c2c1NCCCC2
InChIInChI=1S/C21H29N3/c1-2-16-10-6-7-14-19(16)24-21-18(13-8-9-15-22-21)20(23-24)17-11-4-3-5-12-17/h6-7,10,14,17,22H,2-5,8-9,11-13,15H2,1H3
InChIKeyLAPGWTBVGWTFBR-UHFFFAOYSA-N
XLogP5.23
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3897169
1-(2-ethylphenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4235028
3-cyclohexyl-1-(2-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4017946
3-(1-methylpiperidin-4-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3981333
3-cyclohexyl-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4312127
3-cyclopentyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3330730
1-(3-chloro-2-methylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4241521
1-(3-chloro-2-methylphenyl)-3-cyclohexyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3943504
3-cyclopentyl-1-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4263649
1-(2-methylphenyl)-3-(1-methylpiperidin-4-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3985369
1-(2-methoxyphenyl)-3-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5008829
3-cyclobutyl-1-(2-methyl-5-nitrophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4544796

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 3-cyclohexyl-1-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3338910) is 3-cyclohexyl-1-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 3-cyclohexyl-1-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 3-cyclohexyl-1-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is CCc1ccccc1-n1nc(C2CCCCC2)c2c1NCCCC2.
What is the InChIKey of 3-cyclohexyl-1-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is LAPGWTBVGWTFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3/c1-2-16-10-6-7-14-19(16)24-21-18(13-8-9-15-22-21)20(23-24)17-11-4-3-5-12-17/h6-7,10,14,17,22H,2-5,8-9,11-13,15H2,1H3.
What are the key properties of 3-cyclohexyl-1-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
3-cyclohexyl-1-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 323.48 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3338910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).