3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid

C17H13Cl2F3N4O4 — CID 175952989

IUPAC3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid
SMILESCc1nccc(=O)n1-c1ccc(Oc2ccn(C)n2)c(Cl)c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C15H12Cl2N4O2.C2HF3O2/c1-9-18-7-5-13(22)21(9)10-3-4-11(15(17)14(10)16)23-12-6-8-20(2)19-12;3-2(4,5)1(6)7/h3-8H,1-2H3;(H,6,7)
InChIKeyVRJAGLKZAWSZSJ-UHFFFAOYSA-N
MW465.22 g/mol
LogP4.01
Rot. Bonds3

About 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid

3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 175952989) has the molecular formula C17H13Cl2F3N4O4 and a molecular weight of 465.22 g/mol. Its IUPAC name is 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid
PubChem CID175952989
Molecular FormulaC17H13Cl2F3N4O4
Molecular Weight465.22 g/mol
Exact Mass464.03
IUPAC Name3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid
SMILESCc1nccc(=O)n1-c1ccc(Oc2ccn(C)n2)c(Cl)c1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C15H12Cl2N4O2.C2HF3O2/c1-9-18-7-5-13(22)21(9)10-3-4-11(15(17)14(10)16)23-12-6-8-20(2)19-12;3-2(4,5)1(6)7/h3-8H,1-2H3;(H,6,7)
InChIKeyVRJAGLKZAWSZSJ-UHFFFAOYSA-N
XLogP4.01
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.22
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid (CID 175952989) is 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid is Cc1nccc(=O)n1-c1ccc(Oc2ccn(C)n2)c(Cl)c1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is VRJAGLKZAWSZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N4O2.C2HF3O2/c1-9-18-7-5-13(22)21(9)10-3-4-11(15(17)14(10)16)23-12-6-8-20(2)19-12;3-2(4,5)1(6)7/h3-8H,1-2H3;(H,6,7).
What are the key properties of 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid?
3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 465.22 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dichloro-4-(1-methylpyrazol-3-yl)oxyphenyl]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175952989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).