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

C15H19N3O — CID 3970333

IUPAC3-(2-methoxyphenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1ccccc1-c1nn(C)c2c1CCCCN2
InChIInChI=1S/C15H19N3O/c1-18-15-12(8-5-6-10-16-15)14(17-18)11-7-3-4-9-13(11)19-2/h3-4,7,9,16H,5-6,8,10H2,1-2H3
InChIKeyLMJROCSXLUYWDT-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.84
Rot. Bonds2

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

3-(2-methoxyphenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3970333) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3970333
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name3-(2-methoxyphenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1ccccc1-c1nn(C)c2c1CCCCN2
InChIInChI=1S/C15H19N3O/c1-18-15-12(8-5-6-10-16-15)14(17-18)11-7-3-4-9-13(11)19-2/h3-4,7,9,16H,5-6,8,10H2,1-2H3
InChIKeyLMJROCSXLUYWDT-UHFFFAOYSA-N
XLogP2.84
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-methyl-3-pyridin-4-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4687311
4-(2-methoxyphenyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]azepin-2-amine
CID 3686497
3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3906504
1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4690774
3-(2,6-dimethoxyphenyl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5157850
3-(3-bromophenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4613171
1-(2,4-difluorophenyl)-3-(2,3-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4042026
1-methyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3994174
3-(2-iodophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3925288
2-[3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile
CID 3361232
3-(5-chloro-2-methoxyphenyl)-1-(3,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3553129

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(2-methoxyphenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3970333) is 3-(2-methoxyphenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(2-methoxyphenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(2-methoxyphenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is COc1ccccc1-c1nn(C)c2c1CCCCN2.
What is the InChIKey of 3-(2-methoxyphenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is LMJROCSXLUYWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-18-15-12(8-5-6-10-16-15)14(17-18)11-7-3-4-9-13(11)19-2/h3-4,7,9,16H,5-6,8,10H2,1-2H3.
What are the key properties of 3-(2-methoxyphenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(2-methoxyphenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 257.34 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3970333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).