4-[5-[4-ethyl-1-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-methylpyrazol-1-yl]benzonitrile

C25H20F3N5O2 — CID 90198013

IUPAC4-[5-[4-ethyl-1-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-methylpyrazol-1-yl]benzonitrile
SMILESCCc1c(-c2c(C)cnn2-c2ccc(C#N)cc2)c(=O)n(C)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H20F3N5O2/c1-4-20-21(22-15(2)14-30-33(22)18-10-8-16(13-29)9-11-18)23(34)31(3)24(35)32(20)19-7-5-6-17(12-19)25(26,27)28/h5-12,14H,4H2,1-3H3
InChIKeyNPKBCKUPQFBQFI-UHFFFAOYSA-N
MW479.46 g/mol
LogP4.15
Rot. Bonds4

About 4-[5-[4-ethyl-1-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-methylpyrazol-1-yl]benzonitrile

4-[5-[4-ethyl-1-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-methylpyrazol-1-yl]benzonitrile (PubChem CID 90198013) has the molecular formula C25H20F3N5O2 and a molecular weight of 479.46 g/mol. Its IUPAC name is 4-[5-[4-ethyl-1-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-methylpyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[4-ethyl-1-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-methylpyrazol-1-yl]benzonitrile
PubChem CID90198013
Molecular FormulaC25H20F3N5O2
Molecular Weight479.46 g/mol
Exact Mass479.16
IUPAC Name4-[5-[4-ethyl-1-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-methylpyrazol-1-yl]benzonitrile
SMILESCCc1c(-c2c(C)cnn2-c2ccc(C#N)cc2)c(=O)n(C)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H20F3N5O2/c1-4-20-21(22-15(2)14-30-33(22)18-10-8-16(13-29)9-11-18)23(34)31(3)24(35)32(20)19-7-5-6-17(12-19)25(26,27)28/h5-12,14H,4H2,1-3H3
InChIKeyNPKBCKUPQFBQFI-UHFFFAOYSA-N
XLogP4.15
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[5-[4-ethyl-1-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]benzonitrile
CID 71513634
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
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-(dimethylamino)butyl 1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazole-4-carboxylate
CID 71514796
1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-3-methylpyrazole-4-carboxylic acid
CID 90197097
4-[5-[3-ethyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile
CID 150418606
4-[3-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-pyridinyl]benzonitrile
CID 90197065
2-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]acetaldehyde
CID 140645846
5-ethyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonitrile
CID 82304029
ethyl 5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxylate
CID 121393702

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-ethyl-1-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-methylpyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[5-[4-ethyl-1-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-methylpyrazol-1-yl]benzonitrile (CID 90198013) is 4-[5-[4-ethyl-1-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-methylpyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-[4-ethyl-1-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-methylpyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-[4-ethyl-1-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-methylpyrazol-1-yl]benzonitrile is CCc1c(-c2c(C)cnn2-c2ccc(C#N)cc2)c(=O)n(C)c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[5-[4-ethyl-1-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-methylpyrazol-1-yl]benzonitrile?
The InChIKey is NPKBCKUPQFBQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O2/c1-4-20-21(22-15(2)14-30-33(22)18-10-8-16(13-29)9-11-18)23(34)31(3)24(35)32(20)19-7-5-6-17(12-19)25(26,27)28/h5-12,14H,4H2,1-3H3.
What are the key properties of 4-[5-[4-ethyl-1-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-methylpyrazol-1-yl]benzonitrile?
4-[5-[4-ethyl-1-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-methylpyrazol-1-yl]benzonitrile has a molecular weight of 479.46 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-ethyl-1-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-methylpyrazol-1-yl]benzonitrile is sourced from PubChem (CID 90198013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).