8-(2-bromo-4,6-dimethylphenyl)-3-methoxy-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepine-7,9-dione

C16H20BrN3O3 — CID 89330047

IUPAC8-(2-bromo-4,6-dimethylphenyl)-3-methoxy-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepine-7,9-dione
SMILESCON1CCN2C(=O)C(c3c(C)cc(C)cc3Br)C(=O)N2CC1
InChIInChI=1S/C16H20BrN3O3/c1-10-8-11(2)13(12(17)9-10)14-15(21)19-6-4-18(23-3)5-7-20(19)16(14)22/h8-9,14H,4-7H2,1-3H3
InChIKeyDDWQYJXINIBAAO-UHFFFAOYSA-N
MW382.26 g/mol
LogP1.61
Rot. Bonds2

About 8-(2-bromo-4,6-dimethylphenyl)-3-methoxy-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepine-7,9-dione

8-(2-bromo-4,6-dimethylphenyl)-3-methoxy-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepine-7,9-dione (PubChem CID 89330047) has the molecular formula C16H20BrN3O3 and a molecular weight of 382.26 g/mol. Its IUPAC name is 8-(2-bromo-4,6-dimethylphenyl)-3-methoxy-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepine-7,9-dione.

Molecular Properties

Compound Name8-(2-bromo-4,6-dimethylphenyl)-3-methoxy-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepine-7,9-dione
PubChem CID89330047
Molecular FormulaC16H20BrN3O3
Molecular Weight382.26 g/mol
Exact Mass381.07
IUPAC Name8-(2-bromo-4,6-dimethylphenyl)-3-methoxy-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepine-7,9-dione
SMILESCON1CCN2C(=O)C(c3c(C)cc(C)cc3Br)C(=O)N2CC1
InChIInChI=1S/C16H20BrN3O3/c1-10-8-11(2)13(12(17)9-10)14-15(21)19-6-4-18(23-3)5-7-20(19)16(14)22/h8-9,14H,4-7H2,1-3H3
InChIKeyDDWQYJXINIBAAO-UHFFFAOYSA-N
XLogP1.61
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2-bromo-4,6-dimethylphenyl)-3-methoxy-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepine-7,9-dione?
The IUPAC name of 8-(2-bromo-4,6-dimethylphenyl)-3-methoxy-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepine-7,9-dione (CID 89330047) is 8-(2-bromo-4,6-dimethylphenyl)-3-methoxy-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepine-7,9-dione.
What is the SMILES notation for 8-(2-bromo-4,6-dimethylphenyl)-3-methoxy-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepine-7,9-dione?
The canonical SMILES for 8-(2-bromo-4,6-dimethylphenyl)-3-methoxy-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepine-7,9-dione is CON1CCN2C(=O)C(c3c(C)cc(C)cc3Br)C(=O)N2CC1.
What is the InChIKey of 8-(2-bromo-4,6-dimethylphenyl)-3-methoxy-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepine-7,9-dione?
The InChIKey is DDWQYJXINIBAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O3/c1-10-8-11(2)13(12(17)9-10)14-15(21)19-6-4-18(23-3)5-7-20(19)16(14)22/h8-9,14H,4-7H2,1-3H3.
What are the key properties of 8-(2-bromo-4,6-dimethylphenyl)-3-methoxy-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepine-7,9-dione?
8-(2-bromo-4,6-dimethylphenyl)-3-methoxy-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepine-7,9-dione has a molecular weight of 382.26 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-bromo-4,6-dimethylphenyl)-3-methoxy-1,2,4,5-tetrahydropyrazolo[1,2-a][1,2,5]triazepine-7,9-dione is sourced from PubChem (CID 89330047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).