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

C21H29ClN4 — CID 3460298

IUPAC1-(4-chloro-2-methylphenyl)-3-(1-ethylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCN1CCCC(c2nn(-c3ccc(Cl)cc3C)c3c2CCCCN3)C1
InChIInChI=1S/C21H29ClN4/c1-3-25-12-6-7-16(14-25)20-18-8-4-5-11-23-21(18)26(24-20)19-10-9-17(22)13-15(19)2/h9-10,13,16,23H,3-8,11-12,14H2,1-2H3
InChIKeyAKYGSSYYHRGSSL-UHFFFAOYSA-N
MW372.94 g/mol
LogP4.78
Rot. Bonds3

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

1-(4-chloro-2-methylphenyl)-3-(1-ethylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3460298) has the molecular formula C21H29ClN4 and a molecular weight of 372.94 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-3-(1-ethylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-3-(1-ethylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3460298
Molecular FormulaC21H29ClN4
Molecular Weight372.94 g/mol
Exact Mass372.21
IUPAC Name1-(4-chloro-2-methylphenyl)-3-(1-ethylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCN1CCCC(c2nn(-c3ccc(Cl)cc3C)c3c2CCCCN3)C1
InChIInChI=1S/C21H29ClN4/c1-3-25-12-6-7-16(14-25)20-18-8-4-5-11-23-21(18)26(24-20)19-10-9-17(22)13-15(19)2/h9-10,13,16,23H,3-8,11-12,14H2,1-2H3
InChIKeyAKYGSSYYHRGSSL-UHFFFAOYSA-N
XLogP4.78
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.94
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-benzylpiperidin-3-yl)-1-(4-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3949564
1-(2-chlorophenyl)-3-(1-ethylpiperidin-3-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3658037
1-(5-chloro-2-methoxyphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4651494
3-cyclohexyl-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4312127
1-(4-chloro-2-methylphenyl)-3-(1-ethylpiperidin-2-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5173174
1-(4-chloro-2-methylphenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4042995
1-(2,5-dimethylphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4290772
1-(4-chloro-2-methylphenyl)-3-propan-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3884202
3-(1-benzylpiperidin-3-yl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5163158
3-cyclobutyl-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4271431
1-(4-chloro-2-methylphenyl)-3-propyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3912862
3-cyclohexyl-1-(2-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3338910

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(1-ethylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-3-(1-ethylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3460298) is 1-(4-chloro-2-methylphenyl)-3-(1-ethylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-3-(1-ethylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-3-(1-ethylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is CCN1CCCC(c2nn(-c3ccc(Cl)cc3C)c3c2CCCCN3)C1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-3-(1-ethylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is AKYGSSYYHRGSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4/c1-3-25-12-6-7-16(14-25)20-18-8-4-5-11-23-21(18)26(24-20)19-10-9-17(22)13-15(19)2/h9-10,13,16,23H,3-8,11-12,14H2,1-2H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-3-(1-ethylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(4-chloro-2-methylphenyl)-3-(1-ethylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 372.94 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-3-(1-ethylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3460298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).