3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-3,6-dimethyl-2,4-dioxopyrimidin-1-yl]-N-methylbenzamide

C24H20N6O3 — CID 90197118

IUPAC3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-3,6-dimethyl-2,4-dioxopyrimidin-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-n2c(C)c(-c3ccnn3-c3ccc(C#N)cc3)c(=O)n(C)c2=O)c1
InChIInChI=1S/C24H20N6O3/c1-15-21(20-11-12-27-30(20)18-9-7-16(14-25)8-10-18)23(32)28(3)24(33)29(15)19-6-4-5-17(13-19)22(31)26-2/h4-13H,1-3H3,(H,26,31)
InChIKeyGQINLNJINFEYRT-UHFFFAOYSA-N
MW440.46 g/mol
LogP1.93
Rot. Bonds4

About 3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-3,6-dimethyl-2,4-dioxopyrimidin-1-yl]-N-methylbenzamide

3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-3,6-dimethyl-2,4-dioxopyrimidin-1-yl]-N-methylbenzamide (PubChem CID 90197118) has the molecular formula C24H20N6O3 and a molecular weight of 440.46 g/mol. Its IUPAC name is 3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-3,6-dimethyl-2,4-dioxopyrimidin-1-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-3,6-dimethyl-2,4-dioxopyrimidin-1-yl]-N-methylbenzamide
PubChem CID90197118
Molecular FormulaC24H20N6O3
Molecular Weight440.46 g/mol
Exact Mass440.16
IUPAC Name3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-3,6-dimethyl-2,4-dioxopyrimidin-1-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-n2c(C)c(-c3ccnn3-c3ccc(C#N)cc3)c(=O)n(C)c2=O)c1
InChIInChI=1S/C24H20N6O3/c1-15-21(20-11-12-27-30(20)18-9-7-16(14-25)8-10-18)23(32)28(3)24(33)29(15)19-6-4-5-17(13-19)22(31)26-2/h4-13H,1-3H3,(H,26,31)
InChIKeyGQINLNJINFEYRT-UHFFFAOYSA-N
XLogP1.93
TPSA114.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[5-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)pyrazol-1-yl]benzonitrile
CID 90251681
2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propanoic acid
CID 90197068
4-[5-[4-ethyl-1-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]benzonitrile
CID 71513634
5-[2-(4-fluorophenyl)pyrazol-3-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 90197311
5-[2-(4-methoxyphenyl)pyrazol-3-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 90197492
4-[5-[4-methyl-1-[(2R)-1-methylsulfanylpropan-2-yl]-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]benzonitrile
CID 71251419
1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazole-4-sulfonic acid chloride
CID 86723909
4-[4-chloro-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]benzonitrile
CID 71514331
2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propane-1-sulfonamide
CID 90197192
ethyl 5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxylate
CID 121393702
1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-3-methylpyrazole-4-carboxylic acid
CID 90197097
6-[2-(4-cyanophenyl)pyrazol-3-yl]-N-ethyl-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 24890141

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-3,6-dimethyl-2,4-dioxopyrimidin-1-yl]-N-methylbenzamide?
The IUPAC name of 3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-3,6-dimethyl-2,4-dioxopyrimidin-1-yl]-N-methylbenzamide (CID 90197118) is 3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-3,6-dimethyl-2,4-dioxopyrimidin-1-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-3,6-dimethyl-2,4-dioxopyrimidin-1-yl]-N-methylbenzamide?
The canonical SMILES for 3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-3,6-dimethyl-2,4-dioxopyrimidin-1-yl]-N-methylbenzamide is CNC(=O)c1cccc(-n2c(C)c(-c3ccnn3-c3ccc(C#N)cc3)c(=O)n(C)c2=O)c1.
What is the InChIKey of 3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-3,6-dimethyl-2,4-dioxopyrimidin-1-yl]-N-methylbenzamide?
The InChIKey is GQINLNJINFEYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O3/c1-15-21(20-11-12-27-30(20)18-9-7-16(14-25)8-10-18)23(32)28(3)24(33)29(15)19-6-4-5-17(13-19)22(31)26-2/h4-13H,1-3H3,(H,26,31).
What are the key properties of 3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-3,6-dimethyl-2,4-dioxopyrimidin-1-yl]-N-methylbenzamide?
3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-3,6-dimethyl-2,4-dioxopyrimidin-1-yl]-N-methylbenzamide has a molecular weight of 440.46 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-3,6-dimethyl-2,4-dioxopyrimidin-1-yl]-N-methylbenzamide is sourced from PubChem (CID 90197118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).