methyl 3-[2-[3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]propanoate

C17H16F6N4O4 — CID 139218887

IUPACmethyl 3-[2-[3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]propanoate
SMILESCOC(=O)CCc1cc(C(F)(F)F)nc(-n2nc(CCC(=O)OC)cc2C(F)(F)F)n1
InChIInChI=1S/C17H16F6N4O4/c1-30-13(28)5-3-9-7-11(16(18,19)20)25-15(24-9)27-12(17(21,22)23)8-10(26-27)4-6-14(29)31-2/h7-8H,3-6H2,1-2H3
InChIKeyOCMIWLUMEPYEFZ-UHFFFAOYSA-N
MW454.33 g/mol
LogP2.91
Rot. Bonds7

About methyl 3-[2-[3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]propanoate

methyl 3-[2-[3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]propanoate (PubChem CID 139218887) has the molecular formula C17H16F6N4O4 and a molecular weight of 454.33 g/mol. Its IUPAC name is methyl 3-[2-[3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]propanoate
PubChem CID139218887
Molecular FormulaC17H16F6N4O4
Molecular Weight454.33 g/mol
Exact Mass454.11
IUPAC Namemethyl 3-[2-[3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]propanoate
SMILESCOC(=O)CCc1cc(C(F)(F)F)nc(-n2nc(CCC(=O)OC)cc2C(F)(F)F)n1
InChIInChI=1S/C17H16F6N4O4/c1-30-13(28)5-3-9-7-11(16(18,19)20)25-15(24-9)27-12(17(21,22)23)8-10(26-27)4-6-14(29)31-2/h7-8H,3-6H2,1-2H3
InChIKeyOCMIWLUMEPYEFZ-UHFFFAOYSA-N
XLogP2.91
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]propanoate?
The IUPAC name of methyl 3-[2-[3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]propanoate (CID 139218887) is methyl 3-[2-[3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]propanoate?
The canonical SMILES for methyl 3-[2-[3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]propanoate is COC(=O)CCc1cc(C(F)(F)F)nc(-n2nc(CCC(=O)OC)cc2C(F)(F)F)n1.
What is the InChIKey of methyl 3-[2-[3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]propanoate?
The InChIKey is OCMIWLUMEPYEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F6N4O4/c1-30-13(28)5-3-9-7-11(16(18,19)20)25-15(24-9)27-12(17(21,22)23)8-10(26-27)4-6-14(29)31-2/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 3-[2-[3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]propanoate?
methyl 3-[2-[3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]propanoate has a molecular weight of 454.33 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[3-(3-methoxy-3-oxopropyl)-5-(trifluoromethyl)pyrazol-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]propanoate is sourced from PubChem (CID 139218887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).