1-[1-(6-methoxy-2-phenylpyrimidin-4-yl)-5-methylpyrazol-4-yl]ethanone

C17H16N4O2 — CID 7647182

IUPAC1-[1-(6-methoxy-2-phenylpyrimidin-4-yl)-5-methylpyrazol-4-yl]ethanone
SMILESCOc1cc(-n2ncc(C(C)=O)c2C)nc(-c2ccccc2)n1
InChIInChI=1S/C17H16N4O2/c1-11-14(12(2)22)10-18-21(11)15-9-16(23-3)20-17(19-15)13-7-5-4-6-8-13/h4-10H,1-3H3
InChIKeyNIEUMBIEQUFNRN-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.85
Rot. Bonds4

About 1-[1-(6-methoxy-2-phenylpyrimidin-4-yl)-5-methylpyrazol-4-yl]ethanone

1-[1-(6-methoxy-2-phenylpyrimidin-4-yl)-5-methylpyrazol-4-yl]ethanone (PubChem CID 7647182) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-[1-(6-methoxy-2-phenylpyrimidin-4-yl)-5-methylpyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-(6-methoxy-2-phenylpyrimidin-4-yl)-5-methylpyrazol-4-yl]ethanone
PubChem CID7647182
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name1-[1-(6-methoxy-2-phenylpyrimidin-4-yl)-5-methylpyrazol-4-yl]ethanone
SMILESCOc1cc(-n2ncc(C(C)=O)c2C)nc(-c2ccccc2)n1
InChIInChI=1S/C17H16N4O2/c1-11-14(12(2)22)10-18-21(11)15-9-16(23-3)20-17(19-15)13-7-5-4-6-8-13/h4-10H,1-3H3
InChIKeyNIEUMBIEQUFNRN-UHFFFAOYSA-N
XLogP2.85
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(6-methoxy-2-phenylpyrimidin-4-yl)-5-methylpyrazol-4-yl]ethanone?
The IUPAC name of 1-[1-(6-methoxy-2-phenylpyrimidin-4-yl)-5-methylpyrazol-4-yl]ethanone (CID 7647182) is 1-[1-(6-methoxy-2-phenylpyrimidin-4-yl)-5-methylpyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[1-(6-methoxy-2-phenylpyrimidin-4-yl)-5-methylpyrazol-4-yl]ethanone?
The canonical SMILES for 1-[1-(6-methoxy-2-phenylpyrimidin-4-yl)-5-methylpyrazol-4-yl]ethanone is COc1cc(-n2ncc(C(C)=O)c2C)nc(-c2ccccc2)n1.
What is the InChIKey of 1-[1-(6-methoxy-2-phenylpyrimidin-4-yl)-5-methylpyrazol-4-yl]ethanone?
The InChIKey is NIEUMBIEQUFNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-11-14(12(2)22)10-18-21(11)15-9-16(23-3)20-17(19-15)13-7-5-4-6-8-13/h4-10H,1-3H3.
What are the key properties of 1-[1-(6-methoxy-2-phenylpyrimidin-4-yl)-5-methylpyrazol-4-yl]ethanone?
1-[1-(6-methoxy-2-phenylpyrimidin-4-yl)-5-methylpyrazol-4-yl]ethanone has a molecular weight of 308.34 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(6-methoxy-2-phenylpyrimidin-4-yl)-5-methylpyrazol-4-yl]ethanone is sourced from PubChem (CID 7647182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).