4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C20H19N3O3 — CID 5096714

IUPAC4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1c(N2C(=O)C3C4C=CC(C4)C3C2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H19N3O3/c1-11-17(20(26)23(21(11)2)14-6-4-3-5-7-14)22-18(24)15-12-8-9-13(10-12)16(15)19(22)25/h3-9,12-13,15-16H,10H2,1-2H3
InChIKeyQOOKFECIGXERRL-UHFFFAOYSA-N
MW349.39 g/mol
LogP1.80
Rot. Bonds2

About 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 5096714) has the molecular formula C20H19N3O3 and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID5096714
Molecular FormulaC20H19N3O3
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Name4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1c(N2C(=O)C3C4C=CC(C4)C3C2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H19N3O3/c1-11-17(20(26)23(21(11)2)14-6-4-3-5-7-14)22-18(24)15-12-8-9-13(10-12)16(15)19(22)25/h3-9,12-13,15-16H,10H2,1-2H3
InChIKeyQOOKFECIGXERRL-UHFFFAOYSA-N
XLogP1.80
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 5096714) is 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1c(N2C(=O)C3C4C=CC(C4)C3C2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is QOOKFECIGXERRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3/c1-11-17(20(26)23(21(11)2)14-6-4-3-5-7-14)22-18(24)15-12-8-9-13(10-12)16(15)19(22)25/h3-9,12-13,15-16H,10H2,1-2H3.
What are the key properties of 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 349.39 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 5096714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).