2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propanoic acid

C25H18F3N5O4 — CID 90197068

IUPAC2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propanoic acid
SMILESCc1c(-c2ccnn2-c2ccc(C#N)cc2)c(=O)n(C(C)C(=O)O)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H18F3N5O4/c1-14-21(20-10-11-30-33(20)18-8-6-16(13-29)7-9-18)22(34)32(15(2)23(35)36)24(37)31(14)19-5-3-4-17(12-19)25(26,27)28/h3-12,15H,1-2H3,(H,35,36)
InChIKeyKKTLMCMQYBAOJS-UHFFFAOYSA-N
MW509.44 g/mol
LogP3.70
Rot. Bonds5

About 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propanoic acid

2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propanoic acid (PubChem CID 90197068) has the molecular formula C25H18F3N5O4 and a molecular weight of 509.44 g/mol. Its IUPAC name is 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propanoic acid
PubChem CID90197068
Molecular FormulaC25H18F3N5O4
Molecular Weight509.44 g/mol
Exact Mass509.13
IUPAC Name2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propanoic acid
SMILESCc1c(-c2ccnn2-c2ccc(C#N)cc2)c(=O)n(C(C)C(=O)O)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H18F3N5O4/c1-14-21(20-10-11-30-33(20)18-8-6-16(13-29)7-9-18)22(34)32(15(2)23(35)36)24(37)31(14)19-5-3-4-17(12-19)25(26,27)28/h3-12,15H,1-2H3,(H,35,36)
InChIKeyKKTLMCMQYBAOJS-UHFFFAOYSA-N
XLogP3.70
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
4-[5-[3-ethyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile
CID 150418606
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
ethyl 5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxylate
CID 121393702
3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]-3-oxopropanoic acid
CID 174669927
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-isocyanophenyl)pyrazol-3-yl]-3-[(2R)-1-methoxypropan-2-yl]-6-methyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 123230023
6-[2-(4-cyanophenyl)pyrazol-3-yl]-N-ethyl-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 24890141
5-[2-(4-cyanophenyl)pyrazol-3-yl]-N-[(1R)-1-(3,4-dihydropyridin-4-yl)ethyl]-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
CID 155216977
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-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propanoic acid?
The IUPAC name of 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propanoic acid (CID 90197068) is 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propanoic acid?
The canonical SMILES for 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propanoic acid is Cc1c(-c2ccnn2-c2ccc(C#N)cc2)c(=O)n(C(C)C(=O)O)c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propanoic acid?
The InChIKey is KKTLMCMQYBAOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N5O4/c1-14-21(20-10-11-30-33(20)18-8-6-16(13-29)7-9-18)22(34)32(15(2)23(35)36)24(37)31(14)19-5-3-4-17(12-19)25(26,27)28/h3-12,15H,1-2H3,(H,35,36).
What are the key properties of 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propanoic acid?
2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propanoic acid has a molecular weight of 509.44 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propanoic acid is sourced from PubChem (CID 90197068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).