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

C22H25N3OS — CID 5146025

IUPAC1-(2-ethoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCCOc1ccccc1-n1nc(-c2ccccc2SC)c2c1NCCCC2
InChIInChI=1S/C22H25N3OS/c1-3-26-19-13-6-5-12-18(19)25-22-17(11-8-9-15-23-22)21(24-25)16-10-4-7-14-20(16)27-2/h4-7,10,12-14,23H,3,8-9,11,15H2,1-2H3
InChIKeyWIGASWHEJOFXOS-UHFFFAOYSA-N
MW379.53 g/mol
LogP5.41
Rot. Bonds5

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

1-(2-ethoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 5146025) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is 1-(2-ethoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(2-ethoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID5146025
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name1-(2-ethoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCCOc1ccccc1-n1nc(-c2ccccc2SC)c2c1NCCCC2
InChIInChI=1S/C22H25N3OS/c1-3-26-19-13-6-5-12-18(19)25-22-17(11-8-9-15-23-22)21(24-25)16-10-4-7-14-20(16)27-2/h4-7,10,12-14,23H,3,8-9,11,15H2,1-2H3
InChIKeyWIGASWHEJOFXOS-UHFFFAOYSA-N
XLogP5.41
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.41
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
3-(2-chloro-4-fluorophenyl)-1-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4573265
3-(3,5-dimethylphenyl)-1-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3336255
1-(2-ethoxyphenyl)-3-(2-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3586899
1-(5-chloro-2-methoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3339769
1-(2-fluorophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5095792
1-(2,3-dimethylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3943548
1-(2-bromophenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3664992
1-(2-ethoxyphenyl)-3-(4-phenylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3488502
3-(2,6-dichlorophenyl)-1-(2-ethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4269237
1-(2-ethoxyphenyl)-3-(4-methylthiophen-2-yl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4223361
1-(4-chloro-2-methylphenyl)-3-(2-methylsulfanylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 4556209

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(2-ethoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 5146025) is 1-(2-ethoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(2-ethoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(2-ethoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is CCOc1ccccc1-n1nc(-c2ccccc2SC)c2c1NCCCC2.
What is the InChIKey of 1-(2-ethoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is WIGASWHEJOFXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-3-26-19-13-6-5-12-18(19)25-22-17(11-8-9-15-23-22)21(24-25)16-10-4-7-14-20(16)27-2/h4-7,10,12-14,23H,3,8-9,11,15H2,1-2H3.
What are the key properties of 1-(2-ethoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(2-ethoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 379.53 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 5146025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).