1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-6-methyl-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxamide

C26H23FN6O3 — CID 90254391

IUPAC1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-6-methyl-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxamide
SMILESCc1c(-c2c(C(N)=O)cnn2-c2ccc(C#N)cc2)c(=O)n(C(C)C)c(=O)n1-c1cccc(CF)c1
InChIInChI=1S/C26H23FN6O3/c1-15(2)31-25(35)22(16(3)32(26(31)36)20-6-4-5-18(11-20)12-27)23-21(24(29)34)14-30-33(23)19-9-7-17(13-28)8-10-19/h4-11,14-15H,12H2,1-3H3,(H2,29,34)
InChIKeyGQPAOORSAWTWMV-UHFFFAOYSA-N
MW486.51 g/mol
LogP3.18
Rot. Bonds6

About 1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-6-methyl-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxamide

1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-6-methyl-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxamide (PubChem CID 90254391) has the molecular formula C26H23FN6O3 and a molecular weight of 486.51 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-6-methyl-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-6-methyl-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxamide
PubChem CID90254391
Molecular FormulaC26H23FN6O3
Molecular Weight486.51 g/mol
Exact Mass486.18
IUPAC Name1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-6-methyl-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxamide
SMILESCc1c(-c2c(C(N)=O)cnn2-c2ccc(C#N)cc2)c(=O)n(C(C)C)c(=O)n1-c1cccc(CF)c1
InChIInChI=1S/C26H23FN6O3/c1-15(2)31-25(35)22(16(3)32(26(31)36)20-6-4-5-18(11-20)12-27)23-21(24(29)34)14-30-33(23)19-9-7-17(13-28)8-10-19/h4-11,14-15H,12H2,1-3H3,(H2,29,34)
InChIKeyGQPAOORSAWTWMV-UHFFFAOYSA-N
XLogP3.18
TPSA128.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxylic acid
CID 90254422
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-[4-chloro-5-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]benzonitrile
CID 71514331
2-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-4-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-1-yl]propanoic acid
CID 90197068
4-[5-[1-[3-(fluoromethyl)phenyl]-5-methyl-3-(3-methylsulfonylpropyl)-2-oxoimidazol-4-yl]pyrazol-1-yl]benzonitrile
CID 122467423
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-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-[1,4-dimethyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-nitropyrazol-1-yl]benzonitrile
CID 90196967
5-[2-(4-cyanophenyl)pyrazol-3-yl]-3-[3-(fluoromethyl)phenyl]-4-methyl-N-[(1-methylpiperidin-4-yl)methyl]-2-oxoimidazole-1-carboxamide
CID 121403943
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-[5-[2,4-dioxo-3-propan-2-yl-1-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]-4-(2-hydroxypropan-2-yl)pyrazol-1-yl]benzonitrile
CID 86723901

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-6-methyl-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-6-methyl-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxamide (CID 90254391) is 1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-6-methyl-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-6-methyl-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-6-methyl-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxamide is Cc1c(-c2c(C(N)=O)cnn2-c2ccc(C#N)cc2)c(=O)n(C(C)C)c(=O)n1-c1cccc(CF)c1.
What is the InChIKey of 1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-6-methyl-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxamide?
The InChIKey is GQPAOORSAWTWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O3/c1-15(2)31-25(35)22(16(3)32(26(31)36)20-6-4-5-18(11-20)12-27)23-21(24(29)34)14-30-33(23)19-9-7-17(13-28)8-10-19/h4-11,14-15H,12H2,1-3H3,(H2,29,34).
What are the key properties of 1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-6-methyl-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxamide?
1-(4-cyanophenyl)-5-[1-[3-(fluoromethyl)phenyl]-6-methyl-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxamide has a molecular weight of 486.51 g/mol, XLogP of 3.18, 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]-6-methyl-2,4-dioxo-3-propan-2-ylpyrimidin-5-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 90254391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).