4-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-nitropyrazol-1-yl]benzonitrile

C23H15F3N6O4 — CID 90196967

IUPAC4-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-nitropyrazol-1-yl]benzonitrile
SMILESCc1c(-c2c([N+](=O)[O-])cnn2-c2ccc(C#N)cc2)c(=O)n(C)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H15F3N6O4/c1-13-19(20-18(32(35)36)12-28-31(20)16-8-6-14(11-27)7-9-16)21(33)29(2)22(34)30(13)17-5-3-4-15(10-17)23(24,25)26/h3-10,12H,1-2H3
InChIKeyCZVYVRYJIYZJSN-UHFFFAOYSA-N
MW496.41 g/mol
LogP3.50
Rot. Bonds4

About 4-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-nitropyrazol-1-yl]benzonitrile

4-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-nitropyrazol-1-yl]benzonitrile (PubChem CID 90196967) has the molecular formula C23H15F3N6O4 and a molecular weight of 496.41 g/mol. Its IUPAC name is 4-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-nitropyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-nitropyrazol-1-yl]benzonitrile
PubChem CID90196967
Molecular FormulaC23H15F3N6O4
Molecular Weight496.41 g/mol
Exact Mass496.11
IUPAC Name4-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-nitropyrazol-1-yl]benzonitrile
SMILESCc1c(-c2c([N+](=O)[O-])cnn2-c2ccc(C#N)cc2)c(=O)n(C)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H15F3N6O4/c1-13-19(20-18(32(35)36)12-28-31(20)16-8-6-14(11-27)7-9-16)21(33)29(2)22(34)30(13)17-5-3-4-15(10-17)23(24,25)26/h3-10,12H,1-2H3
InChIKeyCZVYVRYJIYZJSN-UHFFFAOYSA-N
XLogP3.50
TPSA128.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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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-[4-ethyl-1-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-methylpyrazol-1-yl]benzonitrile
CID 90198013
1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-3-methylpyrazole-4-carboxylic acid
CID 90197097
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
4-[3-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-2-pyridinyl]benzonitrile
CID 90197065
4-[5-[4-ethyl-1-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]benzonitrile
CID 71513634
methyl 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-carboxylate
CID 123749567
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-[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 4-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-nitropyrazol-1-yl]benzonitrile?
The IUPAC name of 4-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-nitropyrazol-1-yl]benzonitrile (CID 90196967) is 4-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-nitropyrazol-1-yl]benzonitrile.
What is the SMILES notation for 4-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-nitropyrazol-1-yl]benzonitrile?
The canonical SMILES for 4-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-nitropyrazol-1-yl]benzonitrile is Cc1c(-c2c([N+](=O)[O-])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-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-nitropyrazol-1-yl]benzonitrile?
The InChIKey is CZVYVRYJIYZJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N6O4/c1-13-19(20-18(32(35)36)12-28-31(20)16-8-6-14(11-27)7-9-16)21(33)29(2)22(34)30(13)17-5-3-4-15(10-17)23(24,25)26/h3-10,12H,1-2H3.
What are the key properties of 4-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-nitropyrazol-1-yl]benzonitrile?
4-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-nitropyrazol-1-yl]benzonitrile has a molecular weight of 496.41 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-nitropyrazol-1-yl]benzonitrile is sourced from PubChem (CID 90196967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).