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

C19H24Cl2N4 — CID 4545737

IUPAC1-(2,5-dichlorophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCN1CCCCC1c1nn(-c2cc(Cl)ccc2Cl)c2c1CCCCN2
InChIInChI=1S/C19H24Cl2N4/c1-24-11-5-3-7-16(24)18-14-6-2-4-10-22-19(14)25(23-18)17-12-13(20)8-9-15(17)21/h8-9,12,16,22H,2-7,10-11H2,1H3
InChIKeyAAULBPQBRPBART-UHFFFAOYSA-N
MW379.34 g/mol
LogP5.08
Rot. Bonds2

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

1-(2,5-dichlorophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 4545737) has the molecular formula C19H24Cl2N4 and a molecular weight of 379.34 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID4545737
Molecular FormulaC19H24Cl2N4
Molecular Weight379.34 g/mol
Exact Mass378.14
IUPAC Name1-(2,5-dichlorophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCN1CCCCC1c1nn(-c2cc(Cl)ccc2Cl)c2c1CCCCN2
InChIInChI=1S/C19H24Cl2N4/c1-24-11-5-3-7-16(24)18-14-6-2-4-10-22-19(14)25(23-18)17-12-13(20)8-9-15(17)21/h8-9,12,16,22H,2-7,10-11H2,1H3
InChIKeyAAULBPQBRPBART-UHFFFAOYSA-N
XLogP5.08
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.34
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dichlorophenyl)-3-(1-methylpiperidin-2-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4301757
1-(2-ethylphenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4235028
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
3-(1-benzylpiperidin-2-yl)-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4693184
3-cyclohexyl-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4312127
1-(2,5-dichlorophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5169465
1-(4-chloro-2-methylphenyl)-3-(1-ethylpiperidin-2-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5173174
1-(3-chlorophenyl)-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3979215
3-(1-methylpiperidin-2-yl)-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3970590
1-(3-chloro-2-methylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4241521
1-(5-chloro-2-methoxyphenyl)-3-(1-ethylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4651494

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 4545737) is 1-(2,5-dichlorophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is CN1CCCCC1c1nn(-c2cc(Cl)ccc2Cl)c2c1CCCCN2.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is AAULBPQBRPBART-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24Cl2N4/c1-24-11-5-3-7-16(24)18-14-6-2-4-10-22-19(14)25(23-18)17-12-13(20)8-9-15(17)21/h8-9,12,16,22H,2-7,10-11H2,1H3.
What are the key properties of 1-(2,5-dichlorophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(2,5-dichlorophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 379.34 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 4545737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).