ethyl 5-amino-3-methylsulfanyl-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxylate

C25H22F3N5O4S2 — CID 24957542

IUPACethyl 5-amino-3-methylsulfanyl-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(-c2nc(C(F)(F)F)nc(-c3ccc(S(C)(=O)=O)cc3)c2-c2ccccc2)c1N
InChIInChI=1S/C25H22F3N5O4S2/c1-4-37-23(34)18-20(29)33(32-22(18)38-2)21-17(14-8-6-5-7-9-14)19(30-24(31-21)25(26,27)28)15-10-12-16(13-11-15)39(3,35)36/h5-13H,4,29H2,1-3H3
InChIKeyPGWSCRZPSFTVCM-UHFFFAOYSA-N
MW577.61 g/mol
LogP4.90
Rot. Bonds7

About ethyl 5-amino-3-methylsulfanyl-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxylate

ethyl 5-amino-3-methylsulfanyl-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxylate (PubChem CID 24957542) has the molecular formula C25H22F3N5O4S2 and a molecular weight of 577.61 g/mol. Its IUPAC name is ethyl 5-amino-3-methylsulfanyl-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-methylsulfanyl-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxylate
PubChem CID24957542
Molecular FormulaC25H22F3N5O4S2
Molecular Weight577.61 g/mol
Exact Mass577.11
IUPAC Nameethyl 5-amino-3-methylsulfanyl-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(-c2nc(C(F)(F)F)nc(-c3ccc(S(C)(=O)=O)cc3)c2-c2ccccc2)c1N
InChIInChI=1S/C25H22F3N5O4S2/c1-4-37-23(34)18-20(29)33(32-22(18)38-2)21-17(14-8-6-5-7-9-14)19(30-24(31-21)25(26,27)28)15-10-12-16(13-11-15)39(3,35)36/h5-13H,4,29H2,1-3H3
InChIKeyPGWSCRZPSFTVCM-UHFFFAOYSA-N
XLogP4.90
TPSA130.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.61
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-amino-3-methylsulfanyl-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-1-[5,6-diphenyl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanyl-N-phenylpyrazole-4-carboxamide
CID 25004705
5-amino-N-(3,4-dimethylphenyl)-1-[5-(4-fluorophenyl)-6-pyridin-4-yl-2-(trifluoromethyl)pyrimidin-4-yl]-3-methylsulfanylpyrazole-4-carboxamide
CID 24957543
[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]hydrazine
CID 10319265
ethyl 5-amino-1-(5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 16750657
2-[[4-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methyl]-4,5-dihydro-1,3-thiazole
CID 71177896
3-chloro-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]propane-1-sulfonate
CID 154084500
4-[6-chloro-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
CID 87332875
4-[4-chloro-6-(4-methylsulfonylphenyl)-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonyl chloride
CID 24962678
ethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamothioyl)pyrazole-4-carboxylate
CID 3350129
1-benzyl-4-(4-methylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazole
CID 19355927
ethyl 1,3-diphenyl-5-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 25243551
5-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 24960492

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-methylsulfanyl-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-methylsulfanyl-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxylate (CID 24957542) is ethyl 5-amino-3-methylsulfanyl-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-methylsulfanyl-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-methylsulfanyl-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxylate is CCOC(=O)c1c(SC)nn(-c2nc(C(F)(F)F)nc(-c3ccc(S(C)(=O)=O)cc3)c2-c2ccccc2)c1N.
What is the InChIKey of ethyl 5-amino-3-methylsulfanyl-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxylate?
The InChIKey is PGWSCRZPSFTVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O4S2/c1-4-37-23(34)18-20(29)33(32-22(18)38-2)21-17(14-8-6-5-7-9-14)19(30-24(31-21)25(26,27)28)15-10-12-16(13-11-15)39(3,35)36/h5-13H,4,29H2,1-3H3.
What are the key properties of ethyl 5-amino-3-methylsulfanyl-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxylate?
ethyl 5-amino-3-methylsulfanyl-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxylate has a molecular weight of 577.61 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-methylsulfanyl-1-[6-(4-methylsulfonylphenyl)-5-phenyl-2-(trifluoromethyl)pyrimidin-4-yl]pyrazole-4-carboxylate is sourced from PubChem (CID 24957542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).