5-[[1-(2-methylphenyl)pyrazol-4-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione

C22H15F3N4O3 — CID 2929236

IUPAC5-[[1-(2-methylphenyl)pyrazol-4-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
SMILESCc1ccccc1-n1cc(C=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cn1
InChIInChI=1S/C22H15F3N4O3/c1-13-5-2-3-8-18(13)28-12-14(11-26-28)9-17-19(30)27-21(32)29(20(17)31)16-7-4-6-15(10-16)22(23,24)25/h2-12H,1H3,(H,27,30,32)
InChIKeyBTHKYPWXDCXZMP-UHFFFAOYSA-N
MW440.38 g/mol
LogP3.87
Rot. Bonds3

About 5-[[1-(2-methylphenyl)pyrazol-4-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione

5-[[1-(2-methylphenyl)pyrazol-4-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione (PubChem CID 2929236) has the molecular formula C22H15F3N4O3 and a molecular weight of 440.38 g/mol. Its IUPAC name is 5-[[1-(2-methylphenyl)pyrazol-4-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-(2-methylphenyl)pyrazol-4-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
PubChem CID2929236
Molecular FormulaC22H15F3N4O3
Molecular Weight440.38 g/mol
Exact Mass440.11
IUPAC Name5-[[1-(2-methylphenyl)pyrazol-4-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
SMILESCc1ccccc1-n1cc(C=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cn1
InChIInChI=1S/C22H15F3N4O3/c1-13-5-2-3-8-18(13)28-12-14(11-26-28)9-17-19(30)27-21(32)29(20(17)31)16-7-4-6-15(10-16)22(23,24)25/h2-12H,1H3,(H,27,30,32)
InChIKeyBTHKYPWXDCXZMP-UHFFFAOYSA-N
XLogP3.87
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 53.87
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(4-hydroxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
CID 5498118
(5E)-1-(2-methylphenyl)-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 21378125
5-[(3,4-dimethoxyphenyl)methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
CID 3838001
(5Z)-1-(4-methoxyphenyl)-5-[[3-(trifluoromethyl)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2248319
2-(2-methylphenyl)-4-[(1-phenylpyrazol-4-yl)methylidene]isoquinoline-1,3-dione
CID 9334478
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-sulfanylidene-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-4,6-dione
CID 126258526
1-(3-chlorophenyl)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2919031
(5E)-5-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 21213074
(5Z)-5-[(4-fluorophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2248487
(5E)-5-[(4-tert-butylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 6077984
(5Z)-1-(2-methylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50857262
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrate
CID 18528969

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-methylphenyl)pyrazol-4-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-(2-methylphenyl)pyrazol-4-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione (CID 2929236) is 5-[[1-(2-methylphenyl)pyrazol-4-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-(2-methylphenyl)pyrazol-4-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-(2-methylphenyl)pyrazol-4-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione is Cc1ccccc1-n1cc(C=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cn1.
What is the InChIKey of 5-[[1-(2-methylphenyl)pyrazol-4-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is BTHKYPWXDCXZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O3/c1-13-5-2-3-8-18(13)28-12-14(11-26-28)9-17-19(30)27-21(32)29(20(17)31)16-7-4-6-15(10-16)22(23,24)25/h2-12H,1H3,(H,27,30,32).
What are the key properties of 5-[[1-(2-methylphenyl)pyrazol-4-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
5-[[1-(2-methylphenyl)pyrazol-4-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 440.38 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-methylphenyl)pyrazol-4-yl]methylidene]-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2929236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).