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

C22H25N3O2 — CID 3906504

IUPAC3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1ccc(-c2nn(-c3ccccc3C)c3c2CCCCN3)c(OC)c1
InChIInChI=1S/C22H25N3O2/c1-15-8-4-5-10-19(15)25-22-18(9-6-7-13-23-22)21(24-25)17-12-11-16(26-2)14-20(17)27-3/h4-5,8,10-12,14,23H,6-7,9,13H2,1-3H3
InChIKeyLQLCMOCNMNKRRL-UHFFFAOYSA-N
MW363.46 g/mol
LogP4.61
Rot. Bonds4

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

3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3906504) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3906504
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1ccc(-c2nn(-c3ccccc3C)c3c2CCCCN3)c(OC)c1
InChIInChI=1S/C22H25N3O2/c1-15-8-4-5-10-19(15)25-22-18(9-6-7-13-23-22)21(24-25)17-12-11-16(26-2)14-20(17)27-3/h4-5,8,10-12,14,23H,6-7,9,13H2,1-3H3
InChIKeyLQLCMOCNMNKRRL-UHFFFAOYSA-N
XLogP4.61
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine with MolForge

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Related Compounds

1-(2,5-dichlorophenyl)-3-(2,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4591530
1-(5-chloro-2-methylphenyl)-3-(2,4-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3891520
1-(4-chloro-2-methylphenyl)-3-(2,4-dimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3922797
2-[3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-1-yl]benzonitrile
CID 3361232
1-(4-chloro-2-methylphenyl)-3-(2,5-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3987302
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4018458
3-(2-chloro-4-fluorophenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4315412
1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5137397
3-(3,5-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3950368
3-(3,4-dimethoxyphenyl)-1-(2-methylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3589046
3-(2,5-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3424235
1-(2-methoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4538474

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3906504) is 3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is COc1ccc(-c2nn(-c3ccccc3C)c3c2CCCCN3)c(OC)c1.
What is the InChIKey of 3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is LQLCMOCNMNKRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15-8-4-5-10-19(15)25-22-18(9-6-7-13-23-22)21(24-25)17-12-11-16(26-2)14-20(17)27-3/h4-5,8,10-12,14,23H,6-7,9,13H2,1-3H3.
What are the key properties of 3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 363.46 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethoxyphenyl)-1-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3906504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).