1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-3-methylpyrazole-4-carboxylic acid

C25H18F3N5O4 — CID 90197097

IUPAC1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccc(C#N)cc2)c(-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n(C)c2=O)c1C(=O)O
InChIInChI=1S/C25H18F3N5O4/c1-13-19(23(35)36)21(33(30-13)17-9-7-15(12-29)8-10-17)20-14(2)32(24(37)31(3)22(20)34)18-6-4-5-16(11-18)25(26,27)28/h4-11H,1-3H3,(H,35,36)
InChIKeyGYEJNMZINNBRPO-UHFFFAOYSA-N
MW509.44 g/mol
LogP3.59
Rot. Bonds4

About 1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-3-methylpyrazole-4-carboxylic acid

1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-3-methylpyrazole-4-carboxylic acid (PubChem CID 90197097) has the molecular formula C25H18F3N5O4 and a molecular weight of 509.44 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-3-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-3-methylpyrazole-4-carboxylic acid
PubChem CID90197097
Molecular FormulaC25H18F3N5O4
Molecular Weight509.44 g/mol
Exact Mass509.13
IUPAC Name1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-3-methylpyrazole-4-carboxylic acid
SMILESCc1nn(-c2ccc(C#N)cc2)c(-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n(C)c2=O)c1C(=O)O
InChIInChI=1S/C25H18F3N5O4/c1-13-19(23(35)36)21(33(30-13)17-9-7-15(12-29)8-10-17)20-14(2)32(24(37)31(3)22(20)34)18-6-4-5-16(11-18)25(26,27)28/h4-11H,1-3H3,(H,35,36)
InChIKeyGYEJNMZINNBRPO-UHFFFAOYSA-N
XLogP3.59
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-chloro-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]benzonitrile
CID 71514331
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-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-nitropyrazol-1-yl]benzonitrile
CID 90196967
4-(dimethylamino)butyl 1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 71514796
4-[3-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-pyridinyl]benzonitrile
CID 90197065
butyl N-[1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-4-yl]sulfonylcarbamate
CID 90197322
4-[5-[4-ethyl-1-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-methylpyrazol-1-yl]benzonitrile
CID 90198013
5-[2-(4-cyanophenyl)-1,2,4-triazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxylic acid
CID 121393697
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
4-[5-[3-ethyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile
CID 150418606

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-3-methylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-3-methylpyrazole-4-carboxylic acid (CID 90197097) is 1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-3-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-3-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-3-methylpyrazole-4-carboxylic acid is Cc1nn(-c2ccc(C#N)cc2)c(-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n(C)c2=O)c1C(=O)O.
What is the InChIKey of 1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-3-methylpyrazole-4-carboxylic acid?
The InChIKey is GYEJNMZINNBRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O4/c1-13-19(23(35)36)21(33(30-13)17-9-7-15(12-29)8-10-17)20-14(2)32(24(37)31(3)22(20)34)18-6-4-5-16(11-18)25(26,27)28/h4-11H,1-3H3,(H,35,36).
What are the key properties of 1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-3-methylpyrazole-4-carboxylic acid?
1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-3-methylpyrazole-4-carboxylic acid has a molecular weight of 509.44 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-3-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 90197097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).