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

C21H29ClN4O — CID 4651494

IUPAC1-(5-chloro-2-methoxyphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCN1CCC(c2nn(-c3cc(Cl)ccc3OC)c3c2CCCCN3)CC1
InChIInChI=1S/C21H29ClN4O/c1-3-25-12-9-15(10-13-25)20-17-6-4-5-11-23-21(17)26(24-20)18-14-16(22)7-8-19(18)27-2/h7-8,14-15,23H,3-6,9-13H2,1-2H3
InChIKeyPKEWRZYVOVJLIA-UHFFFAOYSA-N
MW388.94 g/mol
LogP4.48
Rot. Bonds4

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

1-(5-chloro-2-methoxyphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 4651494) has the molecular formula C21H29ClN4O and a molecular weight of 388.94 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID4651494
Molecular FormulaC21H29ClN4O
Molecular Weight388.94 g/mol
Exact Mass388.20
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCN1CCC(c2nn(-c3cc(Cl)ccc3OC)c3c2CCCCN3)CC1
InChIInChI=1S/C21H29ClN4O/c1-3-25-12-9-15(10-13-25)20-17-6-4-5-11-23-21(17)26(24-20)18-14-16(22)7-8-19(18)27-2/h7-8,14-15,23H,3-6,9-13H2,1-2H3
InChIKeyPKEWRZYVOVJLIA-UHFFFAOYSA-N
XLogP4.48
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.94
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(5-chloro-2-methoxyphenyl)-3-(1-ethylpiperidin-4-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-(2,5-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-(1-ethylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3460298
1-(5-chloro-2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4280525
1-(4-chlorophenyl)-3-(1-ethylpiperidin-4-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4018339
1-(5-chloro-2-methoxyphenyl)-3-pyridin-4-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5123864
1-(5-chloro-2-methoxyphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3509205
1-(5-chloro-2-methoxyphenyl)-3-(2,6-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3509696
1-(5-chloro-2-methoxyphenyl)-3-ethyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4039480
3-(1-ethylpiperidin-4-yl)-1-(2-fluorophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4998015
1-(2-ethylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3897169
3-(1-benzylpiperidin-4-yl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4538093
1-(2-methoxyphenyl)-3-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5008829

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 4651494) is 1-(5-chloro-2-methoxyphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is CCN1CCC(c2nn(-c3cc(Cl)ccc3OC)c3c2CCCCN3)CC1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is PKEWRZYVOVJLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O/c1-3-25-12-9-15(10-13-25)20-17-6-4-5-11-23-21(17)26(24-20)18-14-16(22)7-8-19(18)27-2/h7-8,14-15,23H,3-6,9-13H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(5-chloro-2-methoxyphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 388.94 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 4651494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).