3,7,7-trimethyl-1-phenyl-8H-pyrazolo[4,5-c]azepine-4,6-dione

C16H17N3O2 — CID 657617

IUPAC3,7,7-trimethyl-1-phenyl-8H-pyrazolo[4,5-c]azepine-4,6-dione
SMILESCc1nn(-c2ccccc2)c2c1C(=O)NC(=O)C(C)(C)C2
InChIInChI=1S/C16H17N3O2/c1-10-13-12(9-16(2,3)15(21)17-14(13)20)19(18-10)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,17,20,21)
InChIKeyONDFYQDVUMAHPE-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.02
Rot. Bonds1

About 3,7,7-trimethyl-1-phenyl-8H-pyrazolo[4,5-c]azepine-4,6-dione

3,7,7-trimethyl-1-phenyl-8H-pyrazolo[4,5-c]azepine-4,6-dione (PubChem CID 657617) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3,7,7-trimethyl-1-phenyl-8H-pyrazolo[4,5-c]azepine-4,6-dione.

Molecular Properties

Compound Name3,7,7-trimethyl-1-phenyl-8H-pyrazolo[4,5-c]azepine-4,6-dione
PubChem CID657617
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name3,7,7-trimethyl-1-phenyl-8H-pyrazolo[4,5-c]azepine-4,6-dione
SMILESCc1nn(-c2ccccc2)c2c1C(=O)NC(=O)C(C)(C)C2
InChIInChI=1S/C16H17N3O2/c1-10-13-12(9-16(2,3)15(21)17-14(13)20)19(18-10)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,17,20,21)
InChIKeyONDFYQDVUMAHPE-UHFFFAOYSA-N
XLogP2.02
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7,7-trimethyl-1-phenyl-8H-pyrazolo[4,5-c]azepine-4,6-dione?
The IUPAC name of 3,7,7-trimethyl-1-phenyl-8H-pyrazolo[4,5-c]azepine-4,6-dione (CID 657617) is 3,7,7-trimethyl-1-phenyl-8H-pyrazolo[4,5-c]azepine-4,6-dione.
What is the SMILES notation for 3,7,7-trimethyl-1-phenyl-8H-pyrazolo[4,5-c]azepine-4,6-dione?
The canonical SMILES for 3,7,7-trimethyl-1-phenyl-8H-pyrazolo[4,5-c]azepine-4,6-dione is Cc1nn(-c2ccccc2)c2c1C(=O)NC(=O)C(C)(C)C2.
What is the InChIKey of 3,7,7-trimethyl-1-phenyl-8H-pyrazolo[4,5-c]azepine-4,6-dione?
The InChIKey is ONDFYQDVUMAHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-10-13-12(9-16(2,3)15(21)17-14(13)20)19(18-10)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3,(H,17,20,21).
What are the key properties of 3,7,7-trimethyl-1-phenyl-8H-pyrazolo[4,5-c]azepine-4,6-dione?
3,7,7-trimethyl-1-phenyl-8H-pyrazolo[4,5-c]azepine-4,6-dione has a molecular weight of 283.33 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,7-trimethyl-1-phenyl-8H-pyrazolo[4,5-c]azepine-4,6-dione is sourced from PubChem (CID 657617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).