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

C17H14N4O3 — CID 884942

IUPAC5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(=Cc2cnn(-c3ccccc3)c2)C1=O
InChIInChI=1S/C17H14N4O3/c1-2-8-20-16(23)14(15(22)19-17(20)24)9-12-10-18-21(11-12)13-6-4-3-5-7-13/h2-7,9-11H,1,8H2,(H,19,22,24)
InChIKeyOVHRSVKCDGIQGC-UHFFFAOYSA-N
MW322.32 g/mol
LogP1.52
Rot. Bonds4

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

5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (PubChem CID 884942) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is 5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
PubChem CID884942
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Name5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
SMILESC=CCN1C(=O)NC(=O)C(=Cc2cnn(-c3ccccc3)c2)C1=O
InChIInChI=1S/C17H14N4O3/c1-2-8-20-16(23)14(15(22)19-17(20)24)9-12-10-18-21(11-12)13-6-4-3-5-7-13/h2-7,9-11H,1,8H2,(H,19,22,24)
InChIKeyOVHRSVKCDGIQGC-UHFFFAOYSA-N
XLogP1.52
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1330204
(5Z)-5-[(2-phenylpyrimidin-5-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 5415573
(4E)-1-phenyl-4-[(1-phenylpyrazol-4-yl)methylidene]pyrazolidine-3,5-dione
CID 880658
(5Z)-1-[(2R)-butan-2-yl]-5-[(1-phenylpyrazol-4-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2177474
5-[(1-methylpyrazol-4-yl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91302383
5-[(3-phenylmethoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 5220602
(5Z)-1-prop-2-enyl-5-(thiophen-2-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 5396320
(5Z)-5-[[4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 2203945
5-[[1-(4-bromophenyl)pyrazol-4-yl]methylidene]-1-(4-phenoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91290463
5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 2865683
5-[(4-hydroxy-3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione
CID 6845385
1-prop-2-enyl-5-(pyridin-3-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91007663

Frequently Asked Questions

What is the IUPAC name of 5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione (CID 884942) is 5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is C=CCN1C(=O)NC(=O)C(=Cc2cnn(-c3ccccc3)c2)C1=O.
What is the InChIKey of 5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
The InChIKey is OVHRSVKCDGIQGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-2-8-20-16(23)14(15(22)19-17(20)24)9-12-10-18-21(11-12)13-6-4-3-5-7-13/h2-7,9-11H,1,8H2,(H,19,22,24).
What are the key properties of 5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione?
5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione has a molecular weight of 322.32 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-phenylpyrazol-4-yl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 884942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).