5-[2-(4-fluorophenyl)pyrazol-3-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione

C22H16F4N4O2 — CID 90197311

IUPAC5-[2-(4-fluorophenyl)pyrazol-3-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
SMILESCc1c(-c2ccnn2-c2ccc(F)cc2)c(=O)n(C)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16F4N4O2/c1-13-19(18-10-11-27-30(18)16-8-6-15(23)7-9-16)20(31)28(2)21(32)29(13)17-5-3-4-14(12-17)22(24,25)26/h3-12H,1-2H3
InChIKeyRDEMEDJZYWQAPW-UHFFFAOYSA-N
MW444.39 g/mol
LogP3.86
Rot. Bonds3

About 5-[2-(4-fluorophenyl)pyrazol-3-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione

5-[2-(4-fluorophenyl)pyrazol-3-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione (PubChem CID 90197311) has the molecular formula C22H16F4N4O2 and a molecular weight of 444.39 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)pyrazol-3-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-(4-fluorophenyl)pyrazol-3-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
PubChem CID90197311
Molecular FormulaC22H16F4N4O2
Molecular Weight444.39 g/mol
Exact Mass444.12
IUPAC Name5-[2-(4-fluorophenyl)pyrazol-3-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
SMILESCc1c(-c2ccnn2-c2ccc(F)cc2)c(=O)n(C)c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H16F4N4O2/c1-13-19(18-10-11-27-30(18)16-8-6-15(23)7-9-16)20(31)28(2)21(32)29(13)17-5-3-4-14(12-17)22(24,25)26/h3-12H,1-2H3
InChIKeyRDEMEDJZYWQAPW-UHFFFAOYSA-N
XLogP3.86
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-(4-methoxyphenyl)pyrazol-3-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione
CID 90197492
4-[5-[4-ethyl-1-methyl-2,6-dioxo-3-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]benzonitrile
CID 71513634
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]propanoic acid
CID 90197068
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
6-methoxy-2-methyl-3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyl)phenyl]pyridin-4-one
CID 162587560
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
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]propane-1-sulfonamide
CID 90197192
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-[3-ethyl-5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]imidazol-4-yl]pyrazol-1-yl]benzonitrile
CID 150418606
3-[5-[2-(4-cyanophenyl)pyrazol-3-yl]-3,6-dimethyl-2,4-dioxopyrimidin-1-yl]-N-methylbenzamide
CID 90197118

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)pyrazol-3-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?
The IUPAC name of 5-[2-(4-fluorophenyl)pyrazol-3-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione (CID 90197311) is 5-[2-(4-fluorophenyl)pyrazol-3-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-(4-fluorophenyl)pyrazol-3-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-(4-fluorophenyl)pyrazol-3-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione is Cc1c(-c2ccnn2-c2ccc(F)cc2)c(=O)n(C)c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-[2-(4-fluorophenyl)pyrazol-3-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?
The InChIKey is RDEMEDJZYWQAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O2/c1-13-19(18-10-11-27-30(18)16-8-6-15(23)7-9-16)20(31)28(2)21(32)29(13)17-5-3-4-14(12-17)22(24,25)26/h3-12H,1-2H3.
What are the key properties of 5-[2-(4-fluorophenyl)pyrazol-3-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione?
5-[2-(4-fluorophenyl)pyrazol-3-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione has a molecular weight of 444.39 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluorophenyl)pyrazol-3-yl]-3,6-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-dione is sourced from PubChem (CID 90197311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).