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

C24H29N3O3 — CID 4312974

IUPAC1-(2-ethylphenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCCc1ccccc1-n1nc(-c2cc(OC)c(OC)c(OC)c2)c2c1NCCCC2
InChIInChI=1S/C24H29N3O3/c1-5-16-10-6-7-12-19(16)27-24-18(11-8-9-13-25-24)22(26-27)17-14-20(28-2)23(30-4)21(15-17)29-3/h6-7,10,12,14-15,25H,5,8-9,11,13H2,1-4H3
InChIKeyCLVGICAPZSUKGV-UHFFFAOYSA-N
MW407.51 g/mol
LogP4.88
Rot. Bonds6

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

1-(2-ethylphenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4312974) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 1-(2-ethylphenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(2-ethylphenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID4312974
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name1-(2-ethylphenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCCc1ccccc1-n1nc(-c2cc(OC)c(OC)c(OC)c2)c2c1NCCCC2
InChIInChI=1S/C24H29N3O3/c1-5-16-10-6-7-12-19(16)27-24-18(11-8-9-13-25-24)22(26-27)17-14-20(28-2)23(30-4)21(15-17)29-3/h6-7,10,12,14-15,25H,5,8-9,11,13H2,1-4H3
InChIKeyCLVGICAPZSUKGV-UHFFFAOYSA-N
XLogP4.88
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-bromophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3981334
1-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3511967
1-(3,5-dichlorophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3498666
1-(4-iodophenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4532137
3-(2,3-dimethoxyphenyl)-1-(2-ethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3663955
2-[3-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazol-1-yl]benzonitrile
CID 4032875
1-(2-methoxyphenyl)-3-(3-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4018458
1-(2-methoxyphenyl)-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5030651
3-(3,5-dimethylphenyl)-1-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3336255
3-(3,4-dichlorophenyl)-1-(2-ethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5004042
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylphenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(2-ethylphenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4312974) is 1-(2-ethylphenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(2-ethylphenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(2-ethylphenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is CCc1ccccc1-n1nc(-c2cc(OC)c(OC)c(OC)c2)c2c1NCCCC2.
What is the InChIKey of 1-(2-ethylphenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is CLVGICAPZSUKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-5-16-10-6-7-12-19(16)27-24-18(11-8-9-13-25-24)22(26-27)17-14-20(28-2)23(30-4)21(15-17)29-3/h6-7,10,12,14-15,25H,5,8-9,11,13H2,1-4H3.
What are the key properties of 1-(2-ethylphenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(2-ethylphenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 407.51 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylphenyl)-3-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4312974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).