3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepine

C20H29N3O3 — CID 71846418

IUPAC3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1cc2c(c(OC)c1OC)CCN(CCn1nc(C)cc1C)CC2
InChIInChI=1S/C20H29N3O3/c1-14-12-15(2)23(21-14)11-10-22-8-6-16-13-18(24-3)20(26-5)19(25-4)17(16)7-9-22/h12-13H,6-11H2,1-5H3
InChIKeyMPEIAJQRXWXNCE-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.63
Rot. Bonds6

About 3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepine

3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 71846418) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID71846418
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Name3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepine
SMILESCOc1cc2c(c(OC)c1OC)CCN(CCn1nc(C)cc1C)CC2
InChIInChI=1S/C20H29N3O3/c1-14-12-15(2)23(21-14)11-10-22-8-6-16-13-18(24-3)20(26-5)19(25-4)17(16)7-9-22/h12-13H,6-11H2,1-5H3
InChIKeyMPEIAJQRXWXNCE-UHFFFAOYSA-N
XLogP2.63
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepine with MolForge

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Related Compounds

4-(4-Methoxyphenyl)-1-methyl-5-(3,4,5-trimethoxyphenyl)pyrazole
CID 141435684
1-(3,4-dimethoxybenzyl)-3,5-dimethyl-1H-pyrazole
CID 658725
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 45799862
1-pyrazol-1-yl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-2-amine
CID 47030724
1-(7,8-Dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 56819368
6-[1-(2-Hydroxyethyl)-3-phenylpyrazol-5-yl]-2,3-dimethoxyphenol
CID 145969202
2-(3,4-Dimethoxyphenyl)-5-[(2-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
CID 53186392
5-(4-Fluorophenyl)-1-methyl-3-(3,4,5-trimethoxyphenyl)pyrazole
CID 102223050
1-[7-(2,6-dimethoxyphenyl)-9-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 42359009
2-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
CID 56883566
1-(3,4-Dimethylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrazole
CID 172441242
1-(4-Methylphenyl)-5-(3,4,5-trimethoxyphenyl)pyrazole
CID 172443786

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepine (CID 71846418) is 3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepine is COc1cc2c(c(OC)c1OC)CCN(CCn1nc(C)cc1C)CC2.
What is the InChIKey of 3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is MPEIAJQRXWXNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-14-12-15(2)23(21-14)11-10-22-8-6-16-13-18(24-3)20(26-5)19(25-4)17(16)7-9-22/h12-13H,6-11H2,1-5H3.
What are the key properties of 3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepine?
3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 359.47 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 71846418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).