2-(3,4-dimethoxyphenyl)-5-[(2-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C23H27N3O2 — CID 53186392

IUPAC2-(3,4-dimethoxyphenyl)-5-[(2-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESCOc1ccc(-c2cc3n(n2)CCCN(Cc2ccccc2C)C3)cc1OC
InChIInChI=1S/C23H27N3O2/c1-17-7-4-5-8-19(17)15-25-11-6-12-26-20(16-25)14-21(24-26)18-9-10-22(27-2)23(13-18)28-3/h4-5,7-10,13-14H,6,11-12,15-16H2,1-3H3
InChIKeyXMXICUIWTCXAJE-UHFFFAOYSA-N
MW377.49 g/mol
LogP4.28
Rot. Bonds5

About 2-(3,4-dimethoxyphenyl)-5-[(2-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

2-(3,4-dimethoxyphenyl)-5-[(2-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 53186392) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-[(2-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-[(2-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID53186392
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name2-(3,4-dimethoxyphenyl)-5-[(2-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESCOc1ccc(-c2cc3n(n2)CCCN(Cc2ccccc2C)C3)cc1OC
InChIInChI=1S/C23H27N3O2/c1-17-7-4-5-8-19(17)15-25-11-6-12-26-20(16-25)14-21(24-26)18-9-10-22(27-2)23(13-18)28-3/h4-5,7-10,13-14H,6,11-12,15-16H2,1-3H3
InChIKeyXMXICUIWTCXAJE-UHFFFAOYSA-N
XLogP4.28
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[(2-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-[(2-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 53186392) is 2-(3,4-dimethoxyphenyl)-5-[(2-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-[(2-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-[(2-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is COc1ccc(-c2cc3n(n2)CCCN(Cc2ccccc2C)C3)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-[(2-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is XMXICUIWTCXAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-17-7-4-5-8-19(17)15-25-11-6-12-26-20(16-25)14-21(24-26)18-9-10-22(27-2)23(13-18)28-3/h4-5,7-10,13-14H,6,11-12,15-16H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-[(2-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
2-(3,4-dimethoxyphenyl)-5-[(2-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 377.49 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-[(2-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 53186392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).