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Ethyl 1-(4-amino-5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate

C11H9F4N5O2 — CID 59579911

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 1-(4-amino-5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ncc(F)c(N)n2)nc1C(F)(F)F
InChIInChI=1S/C11H9F4N5O2/c1-2-22-9(21)5-4-20(19-7(5)11(13,14)15)10-17-3-6(12)8(16)18-10/h3-4H,2H2,1H3,(H2,16,17,18)
InChIKeyCDAPAVMDPVAIKZ-UHFFFAOYSA-N
MW319.22 g/mol
LogP1.58
Rot. Bonds3

About Ethyl 1-(4-amino-5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate

Ethyl 1-(4-amino-5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 59579911) has the molecular formula C11H9F4N5O2 and a molecular weight of 319.22 g/mol. Its IUPAC name is ethyl 1-(4-amino-5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound NameEthyl 1-(4-amino-5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID59579911
Molecular FormulaC11H9F4N5O2
Molecular Weight319.22 g/mol
Exact Mass319.07
IUPAC Nameethyl 1-(4-amino-5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2ncc(F)c(N)n2)nc1C(F)(F)F
InChIInChI=1S/C11H9F4N5O2/c1-2-22-9(21)5-4-20(19-7(5)11(13,14)15)10-17-3-6(12)8(16)18-10/h3-4H,2H2,1H3,(H2,16,17,18)
InChIKeyCDAPAVMDPVAIKZ-UHFFFAOYSA-N
XLogP1.58
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of Ethyl 1-(4-amino-5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of Ethyl 1-(4-amino-5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 59579911) is ethyl 1-(4-amino-5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for Ethyl 1-(4-amino-5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for Ethyl 1-(4-amino-5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(-c2ncc(F)c(N)n2)nc1C(F)(F)F.
What is the InChIKey of Ethyl 1-(4-amino-5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is CDAPAVMDPVAIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4N5O2/c1-2-22-9(21)5-4-20(19-7(5)11(13,14)15)10-17-3-6(12)8(16)18-10/h3-4H,2H2,1H3,(H2,16,17,18).
What are the key properties of Ethyl 1-(4-amino-5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate?
Ethyl 1-(4-amino-5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 319.22 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 1-(4-amino-5-fluoropyrimidin-2-yl)-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 59579911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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