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

C21H22ClN3OS — CID 3339769

IUPAC1-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1ccc(Cl)cc1-n1nc(-c2ccccc2SC)c2c1NCCCC2
InChIInChI=1S/C21H22ClN3OS/c1-26-18-11-10-14(22)13-17(18)25-21-16(8-5-6-12-23-21)20(24-25)15-7-3-4-9-19(15)27-2/h3-4,7,9-11,13,23H,5-6,8,12H2,1-2H3
InChIKeyTUWICCZVWAPJSY-UHFFFAOYSA-N
MW399.95 g/mol
LogP5.67
Rot. Bonds4

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

1-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3339769) has the molecular formula C21H22ClN3OS and a molecular weight of 399.95 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3339769
Molecular FormulaC21H22ClN3OS
Molecular Weight399.95 g/mol
Exact Mass399.12
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1ccc(Cl)cc1-n1nc(-c2ccccc2SC)c2c1NCCCC2
InChIInChI=1S/C21H22ClN3OS/c1-26-18-11-10-14(22)13-17(18)25-21-16(8-5-6-12-23-21)20(24-25)15-7-3-4-9-19(15)27-2/h3-4,7,9-11,13,23H,5-6,8,12H2,1-2H3
InChIKeyTUWICCZVWAPJSY-UHFFFAOYSA-N
XLogP5.67
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.95
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4538474
1-(5-chloro-2-methoxyphenyl)-3-(2,6-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3509696
1-(4-chloro-2-methylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4556209
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
3-(1-benzofuran-2-yl)-1-(5-chloro-2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4035375
1-(2-ethoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5146025
3-(5-chloro-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5184758
1-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4591530
1-(4-chloro-2-methylphenyl)-3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3987302
3-(5-chloro-2-methoxyphenyl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3553129
3-(5-bromo-2-methoxyphenyl)-1-(5-chloro-2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3576181

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3339769) is 1-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is COc1ccc(Cl)cc1-n1nc(-c2ccccc2SC)c2c1NCCCC2.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is TUWICCZVWAPJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3OS/c1-26-18-11-10-14(22)13-17(18)25-21-16(8-5-6-12-23-21)20(24-25)15-7-3-4-9-19(15)27-2/h3-4,7,9-11,13,23H,5-6,8,12H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 399.95 g/mol, XLogP of 5.67, 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-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3339769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).