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

C24H29N3O2 — CID 5157850

IUPAC3-(2,6-dimethoxyphenyl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1cccc(OC)c1-c1nn(-c2ccccc2C(C)C)c2c1CCCCN2
InChIInChI=1S/C24H29N3O2/c1-16(2)17-10-5-6-12-19(17)27-24-18(11-7-8-15-25-24)23(26-27)22-20(28-3)13-9-14-21(22)29-4/h5-6,9-10,12-14,16,25H,7-8,11,15H2,1-4H3
InChIKeyDBXWKYMIXSFSRC-UHFFFAOYSA-N
MW391.52 g/mol
LogP5.43
Rot. Bonds5

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

3-(2,6-dimethoxyphenyl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 5157850) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is 3-(2,6-dimethoxyphenyl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name3-(2,6-dimethoxyphenyl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID5157850
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name3-(2,6-dimethoxyphenyl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCOc1cccc(OC)c1-c1nn(-c2ccccc2C(C)C)c2c1CCCCN2
InChIInChI=1S/C24H29N3O2/c1-16(2)17-10-5-6-12-19(17)27-24-18(11-7-8-15-25-24)23(26-27)22-20(28-3)13-9-14-21(22)29-4/h5-6,9-10,12-14,16,25H,7-8,11,15H2,1-4H3
InChIKeyDBXWKYMIXSFSRC-UHFFFAOYSA-N
XLogP5.43
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.52
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,3-dichlorophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4040472
3-(2,6-dimethoxyphenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4222308
3-(4-fluorophenyl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3938735
3-(5-methylthiophen-2-yl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3562258
1-(3,5-dichlorophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3950776
1-(2-propan-2-ylphenyl)-3-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4040750
1-(3-bromophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3316179
1-(2-propan-2-ylphenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3609030
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4018458
1-(2-methoxyphenyl)-3-(2-methylsulfanylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4538474
1-(2-methoxyphenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3911366
3-(2,6-dimethoxyphenyl)-1-(2,4-dimethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5113902

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethoxyphenyl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 3-(2,6-dimethoxyphenyl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 5157850) is 3-(2,6-dimethoxyphenyl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 3-(2,6-dimethoxyphenyl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 3-(2,6-dimethoxyphenyl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is COc1cccc(OC)c1-c1nn(-c2ccccc2C(C)C)c2c1CCCCN2.
What is the InChIKey of 3-(2,6-dimethoxyphenyl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is DBXWKYMIXSFSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-16(2)17-10-5-6-12-19(17)27-24-18(11-7-8-15-25-24)23(26-27)22-20(28-3)13-9-14-21(22)29-4/h5-6,9-10,12-14,16,25H,7-8,11,15H2,1-4H3.
What are the key properties of 3-(2,6-dimethoxyphenyl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
3-(2,6-dimethoxyphenyl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 391.52 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethoxyphenyl)-1-(2-propan-2-ylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 5157850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).