ethyl 2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

C23H22F3N5O4 — CID 166100026

IUPACethyl 2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C(C)C(c2cnn(C(F)(F)F)c2)c2ccccc2C#N)n(C)c(=O)c1OC
InChIInChI=1S/C23H22F3N5O4/c1-5-35-22(33)18-19(34-4)21(32)30(3)20(29-18)13(2)17(16-9-7-6-8-14(16)10-27)15-11-28-31(12-15)23(24,25)26/h6-9,11-13,17H,5H2,1-4H3
InChIKeyYQPOHPRISPOSTE-UHFFFAOYSA-N
MW489.45 g/mol
LogP3.45
Rot. Bonds7

About ethyl 2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate

ethyl 2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (PubChem CID 166100026) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is ethyl 2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
PubChem CID166100026
Molecular FormulaC23H22F3N5O4
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC Nameethyl 2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C(C)C(c2cnn(C(F)(F)F)c2)c2ccccc2C#N)n(C)c(=O)c1OC
InChIInChI=1S/C23H22F3N5O4/c1-5-35-22(33)18-19(34-4)21(32)30(3)20(29-18)13(2)17(16-9-7-6-8-14(16)10-27)15-11-28-31(12-15)23(24,25)26/h6-9,11-13,17H,5H2,1-4H3
InChIKeyYQPOHPRISPOSTE-UHFFFAOYSA-N
XLogP3.45
TPSA112.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The IUPAC name of ethyl 2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate (CID 166100026) is ethyl 2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The canonical SMILES for ethyl 2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is CCOC(=O)c1nc(C(C)C(c2cnn(C(F)(F)F)c2)c2ccccc2C#N)n(C)c(=O)c1OC.
What is the InChIKey of ethyl 2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
The InChIKey is YQPOHPRISPOSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c1-5-35-22(33)18-19(34-4)21(32)30(3)20(29-18)13(2)17(16-9-7-6-8-14(16)10-27)15-11-28-31(12-15)23(24,25)26/h6-9,11-13,17H,5H2,1-4H3.
What are the key properties of ethyl 2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate?
ethyl 2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate has a molecular weight of 489.45 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2-cyanophenyl)-1-[1-(trifluoromethyl)pyrazol-4-yl]propan-2-yl]-5-methoxy-1-methyl-6-oxopyrimidine-4-carboxylate is sourced from PubChem (CID 166100026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).