5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C18H18N4O3 — CID 1496693

IUPAC5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCc1nn(-c2ccccc2)c(C)c1C=C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C18H18N4O3/c1-11-14(12(2)22(19-11)13-8-6-5-7-9-13)10-15-16(23)20(3)18(25)21(4)17(15)24/h5-10H,1-4H3
InChIKeyITIKYKBOLFWNIL-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.92
Rot. Bonds2

About 5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 1496693) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID1496693
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCc1nn(-c2ccccc2)c(C)c1C=C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C18H18N4O3/c1-11-14(12(2)22(19-11)13-8-6-5-7-9-13)10-15-16(23)20(3)18(25)21(4)17(15)24/h5-10H,1-4H3
InChIKeyITIKYKBOLFWNIL-UHFFFAOYSA-N
XLogP1.92
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 1496693) is 5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is Cc1nn(-c2ccccc2)c(C)c1C=C1C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of 5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is ITIKYKBOLFWNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-11-14(12(2)22(19-11)13-8-6-5-7-9-13)10-15-16(23)20(3)18(25)21(4)17(15)24/h5-10H,1-4H3.
What are the key properties of 5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 338.37 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1496693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).