1-[5-methyl-1-[6-(2-methylphenoxy)pyrimidin-4-yl]pyrazol-4-yl]ethanone

C17H16N4O2 — CID 850503

IUPAC1-[5-methyl-1-[6-(2-methylphenoxy)pyrimidin-4-yl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(-c2cc(Oc3ccccc3C)ncn2)c1C
InChIInChI=1S/C17H16N4O2/c1-11-6-4-5-7-15(11)23-17-8-16(18-10-19-17)21-12(2)14(9-20-21)13(3)22/h4-10H,1-3H3
InChIKeyDMYNXIJWALEMKV-UHFFFAOYSA-N
MW308.34 g/mol
LogP3.27
Rot. Bonds4

About 1-[5-methyl-1-[6-(2-methylphenoxy)pyrimidin-4-yl]pyrazol-4-yl]ethanone

1-[5-methyl-1-[6-(2-methylphenoxy)pyrimidin-4-yl]pyrazol-4-yl]ethanone (PubChem CID 850503) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-[5-methyl-1-[6-(2-methylphenoxy)pyrimidin-4-yl]pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-methyl-1-[6-(2-methylphenoxy)pyrimidin-4-yl]pyrazol-4-yl]ethanone
PubChem CID850503
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name1-[5-methyl-1-[6-(2-methylphenoxy)pyrimidin-4-yl]pyrazol-4-yl]ethanone
SMILESCC(=O)c1cnn(-c2cc(Oc3ccccc3C)ncn2)c1C
InChIInChI=1S/C17H16N4O2/c1-11-6-4-5-7-15(11)23-17-8-16(18-10-19-17)21-12(2)14(9-20-21)13(3)22/h4-10H,1-3H3
InChIKeyDMYNXIJWALEMKV-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-1-[6-(2-methylphenoxy)pyrimidin-4-yl]pyrazol-4-yl]ethanone?
The IUPAC name of 1-[5-methyl-1-[6-(2-methylphenoxy)pyrimidin-4-yl]pyrazol-4-yl]ethanone (CID 850503) is 1-[5-methyl-1-[6-(2-methylphenoxy)pyrimidin-4-yl]pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-methyl-1-[6-(2-methylphenoxy)pyrimidin-4-yl]pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[5-methyl-1-[6-(2-methylphenoxy)pyrimidin-4-yl]pyrazol-4-yl]ethanone is CC(=O)c1cnn(-c2cc(Oc3ccccc3C)ncn2)c1C.
What is the InChIKey of 1-[5-methyl-1-[6-(2-methylphenoxy)pyrimidin-4-yl]pyrazol-4-yl]ethanone?
The InChIKey is DMYNXIJWALEMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-11-6-4-5-7-15(11)23-17-8-16(18-10-19-17)21-12(2)14(9-20-21)13(3)22/h4-10H,1-3H3.
What are the key properties of 1-[5-methyl-1-[6-(2-methylphenoxy)pyrimidin-4-yl]pyrazol-4-yl]ethanone?
1-[5-methyl-1-[6-(2-methylphenoxy)pyrimidin-4-yl]pyrazol-4-yl]ethanone has a molecular weight of 308.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-1-[6-(2-methylphenoxy)pyrimidin-4-yl]pyrazol-4-yl]ethanone is sourced from PubChem (CID 850503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).