1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxylic acid

C25H20FN5O4 — CID 90254422

IUPAC1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCC(C)n1c(=O)c(-c2c(C(=O)O)cnn2-c2ccc(C#N)cc2)cn(-c2cccc(CF)c2)c1=O
InChIInChI=1S/C25H20FN5O4/c1-15(2)30-23(32)21(14-29(25(30)35)19-5-3-4-17(10-19)11-26)22-20(24(33)34)13-28-31(22)18-8-6-16(12-27)7-9-18/h3-10,13-15H,11H2,1-2H3,(H,33,34)
InChIKeyNDUCTQOTWYJELM-UHFFFAOYSA-N
MW473.46 g/mol
LogP3.47
Rot. Bonds6

About 1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxylic acid

1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxylic acid (PubChem CID 90254422) has the molecular formula C25H20FN5O4 and a molecular weight of 473.46 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxylic acid
PubChem CID90254422
Molecular FormulaC25H20FN5O4
Molecular Weight473.46 g/mol
Exact Mass473.15
IUPAC Name1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxylic acid
SMILESCC(C)n1c(=O)c(-c2c(C(=O)O)cnn2-c2ccc(C#N)cc2)cn(-c2cccc(CF)c2)c1=O
InChIInChI=1S/C25H20FN5O4/c1-15(2)30-23(32)21(14-29(25(30)35)19-5-3-4-17(10-19)11-26)22-20(24(33)34)13-28-31(22)18-8-6-16(12-27)7-9-18/h3-10,13-15H,11H2,1-2H3,(H,33,34)
InChIKeyNDUCTQOTWYJELM-UHFFFAOYSA-N
XLogP3.47
TPSA122.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxylic acid (CID 90254422) is 1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxylic acid is CC(C)n1c(=O)c(-c2c(C(=O)O)cnn2-c2ccc(C#N)cc2)cn(-c2cccc(CF)c2)c1=O.
What is the InChIKey of 1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxylic acid?
The InChIKey is NDUCTQOTWYJELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN5O4/c1-15(2)30-23(32)21(14-29(25(30)35)19-5-3-4-17(10-19)11-26)22-20(24(33)34)13-28-31(22)18-8-6-16(12-27)7-9-18/h3-10,13-15H,11H2,1-2H3,(H,33,34).
What are the key properties of 1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxylic acid?
1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxylic acid has a molecular weight of 473.46 g/mol, XLogP of 3.47, 6 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-[3-(fluoromethyl)phenyl]-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 90254422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).