4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-phenylpyrazolidine-3,5-dione

C20H18N6O3 — CID 56690061

IUPAC4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-phenylpyrazolidine-3,5-dione
SMILESCc1c(/N=N/C2C(=O)NN(c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H18N6O3/c1-13-16(20(29)26(24(13)2)15-11-7-4-8-12-15)21-22-17-18(27)23-25(19(17)28)14-9-5-3-6-10-14/h3-12,17H,1-2H3,(H,23,27)/b22-21+
InChIKeyMTEYYJNYFBVUHD-QURGRASLSA-N
MW390.40 g/mol
LogP2.01
Rot. Bonds4

About 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-phenylpyrazolidine-3,5-dione

4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-phenylpyrazolidine-3,5-dione (PubChem CID 56690061) has the molecular formula C20H18N6O3 and a molecular weight of 390.40 g/mol. Its IUPAC name is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-phenylpyrazolidine-3,5-dione
PubChem CID56690061
Molecular FormulaC20H18N6O3
Molecular Weight390.40 g/mol
Exact Mass390.14
IUPAC Name4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-phenylpyrazolidine-3,5-dione
SMILESCc1c(/N=N/C2C(=O)NN(c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H18N6O3/c1-13-16(20(29)26(24(13)2)15-11-7-4-8-12-15)21-22-17-18(27)23-25(19(17)28)14-9-5-3-6-10-14/h3-12,17H,1-2H3,(H,23,27)/b22-21+
InChIKeyMTEYYJNYFBVUHD-QURGRASLSA-N
XLogP2.01
TPSA101.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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)diazenyl]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-phenylpyrazolidine-3,5-dione (CID 56690061) is 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-phenylpyrazolidine-3,5-dione is Cc1c(/N=N/C2C(=O)NN(c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is MTEYYJNYFBVUHD-QURGRASLSA-N. The full InChI is InChI=1S/C20H18N6O3/c1-13-16(20(29)26(24(13)2)15-11-7-4-8-12-15)21-22-17-18(27)23-25(19(17)28)14-9-5-3-6-10-14/h3-12,17H,1-2H3,(H,23,27)/b22-21+.
What are the key properties of 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-phenylpyrazolidine-3,5-dione?
4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 390.40 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)diazenyl]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 56690061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).