4-imidazol-1-yl-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid

C16H16F3N7O4 — CID 67455675

IUPAC4-imidazol-1-yl-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1c(-n2ccnc2)c[nH]n1-c1cc(N2CCOCC2)ncn1
InChIInChI=1S/C14H15N7O2.C2HF3O2/c22-14-11(20-2-1-15-10-20)8-18-21(14)13-7-12(16-9-17-13)19-3-5-23-6-4-19;3-2(4,5)1(6)7/h1-2,7-10,18H,3-6H2;(H,6,7)
InChIKeyPGCMDLWXEWELLL-UHFFFAOYSA-N
MW427.34 g/mol
LogP0.61
Rot. Bonds3

About 4-imidazol-1-yl-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid

4-imidazol-1-yl-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid (PubChem CID 67455675) has the molecular formula C16H16F3N7O4 and a molecular weight of 427.34 g/mol. Its IUPAC name is 4-imidazol-1-yl-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-imidazol-1-yl-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid
PubChem CID67455675
Molecular FormulaC16H16F3N7O4
Molecular Weight427.34 g/mol
Exact Mass427.12
IUPAC Name4-imidazol-1-yl-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1c(-n2ccnc2)c[nH]n1-c1cc(N2CCOCC2)ncn1
InChIInChI=1S/C14H15N7O2.C2HF3O2/c22-14-11(20-2-1-15-10-20)8-18-21(14)13-7-12(16-9-17-13)19-3-5-23-6-4-19;3-2(4,5)1(6)7/h1-2,7-10,18H,3-6H2;(H,6,7)
InChIKeyPGCMDLWXEWELLL-UHFFFAOYSA-N
XLogP0.61
TPSA131.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-yl-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-imidazol-1-yl-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid (CID 67455675) is 4-imidazol-1-yl-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-imidazol-1-yl-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-imidazol-1-yl-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1c(-n2ccnc2)c[nH]n1-c1cc(N2CCOCC2)ncn1.
What is the InChIKey of 4-imidazol-1-yl-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is PGCMDLWXEWELLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7O2.C2HF3O2/c22-14-11(20-2-1-15-10-20)8-18-21(14)13-7-12(16-9-17-13)19-3-5-23-6-4-19;3-2(4,5)1(6)7/h1-2,7-10,18H,3-6H2;(H,6,7).
What are the key properties of 4-imidazol-1-yl-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid?
4-imidazol-1-yl-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 427.34 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-yl-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67455675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).