2-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]acetaldehyde

C25H18F3N5O3 — CID 140645846

IUPAC2-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]acetaldehyde
SMILES[C-]#[N+]c1ccc(-n2ncc(CC=O)c2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C25H18F3N5O3/c1-15-21(22-16(11-12-34)14-30-33(22)19-9-7-18(29-2)8-10-19)23(35)31(3)24(36)32(15)20-6-4-5-17(13-20)25(26,27)28/h4-10,12-14H,11H2,1,3H3
InChIKeyQMDPJOFMEPPJMG-UHFFFAOYSA-N
MW493.45 g/mol
LogP4.01
Rot. Bonds5

About 2-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]acetaldehyde

2-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]acetaldehyde (PubChem CID 140645846) has the molecular formula C25H18F3N5O3 and a molecular weight of 493.45 g/mol. Its IUPAC name is 2-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]acetaldehyde
PubChem CID140645846
Molecular FormulaC25H18F3N5O3
Molecular Weight493.45 g/mol
Exact Mass493.14
IUPAC Name2-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]acetaldehyde
SMILES[C-]#[N+]c1ccc(-n2ncc(CC=O)c2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C25H18F3N5O3/c1-15-21(22-16(11-12-34)14-30-33(22)19-9-7-18(29-2)8-10-19)23(35)31(3)24(36)32(15)20-6-4-5-17(13-20)25(26,27)28/h4-10,12-14H,11H2,1,3H3
InChIKeyQMDPJOFMEPPJMG-UHFFFAOYSA-N
XLogP4.01
TPSA83.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-carboxylate
CID 123749567
1-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]sulfonyl-3-ethylurea
CID 123379108
5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonic acid;5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazole-4-sulfonyl chloride;5-[1-(4-isocyanophenyl)-4-methylsulfonylpyrazol-5-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 158959826
4-[4-chloro-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]benzonitrile
CID 71514331
4-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-nitropyrazol-1-yl]benzonitrile
CID 90196967
1-(4-cyanophenyl)-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazole-4-sulfonic acid chloride
CID 86723909
5-[2-(4-fluorophenyl)pyrazol-3-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 90197311
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
3-[(2R)-1-hydroxypropan-2-yl]-5-[2-(4-isocyanophenyl)pyrazol-3-yl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 123154432
5-[2-(4-isocyanophenyl)pyrazol-3-yl]-4-methyl-1-propylsulfonyl-3-[3-(trifluoromethyl)phenyl]imidazol-2-one
CID 140722632
5-[2-(4-isocyanophenyl)pyrazol-3-yl]-3-[(2R)-1-methoxypropan-2-yl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 123230023
5-[2-(4-methoxyphenyl)pyrazol-3-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 90197492

Frequently Asked Questions

What is the IUPAC name of 2-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]acetaldehyde?
The IUPAC name of 2-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]acetaldehyde (CID 140645846) is 2-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]acetaldehyde.
What is the SMILES notation for 2-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]acetaldehyde?
The canonical SMILES for 2-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]acetaldehyde is [C-]#[N+]c1ccc(-n2ncc(CC=O)c2-c2c(C)n(-c3cccc(C(F)(F)F)c3)c(=O)n(C)c2=O)cc1.
What is the InChIKey of 2-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]acetaldehyde?
The InChIKey is QMDPJOFMEPPJMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O3/c1-15-21(22-16(11-12-34)14-30-33(22)19-9-7-18(29-2)8-10-19)23(35)31(3)24(36)32(15)20-6-4-5-17(13-20)25(26,27)28/h4-10,12-14H,11H2,1,3H3.
What are the key properties of 2-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]acetaldehyde?
2-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]acetaldehyde has a molecular weight of 493.45 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-1-(4-isocyanophenyl)pyrazol-4-yl]acetaldehyde is sourced from PubChem (CID 140645846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).