2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone

C23H27FN6O2 — CID 71573225

IUPAC2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone
SMILESCCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCN(c2ncc(OC)cn2)CC1
InChIInChI=1S/C23H27FN6O2/c1-4-18-12-21(17-5-6-20(24)16(2)11-17)27-30(18)15-22(31)28-7-9-29(10-8-28)23-25-13-19(32-3)14-26-23/h5-6,11-14H,4,7-10,15H2,1-3H3
InChIKeyVDQRHWUUINWRJZ-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.71
Rot. Bonds6

About 2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone

2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone (PubChem CID 71573225) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone
PubChem CID71573225
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone
SMILESCCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCN(c2ncc(OC)cn2)CC1
InChIInChI=1S/C23H27FN6O2/c1-4-18-12-21(17-5-6-20(24)16(2)11-17)27-30(18)15-22(31)28-7-9-29(10-8-28)23-25-13-19(32-3)14-26-23/h5-6,11-14H,4,7-10,15H2,1-3H3
InChIKeyVDQRHWUUINWRJZ-UHFFFAOYSA-N
XLogP2.71
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone (CID 71573225) is 2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone is CCc1cc(-c2ccc(F)c(C)c2)nn1CC(=O)N1CCN(c2ncc(OC)cn2)CC1.
What is the InChIKey of 2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone?
The InChIKey is VDQRHWUUINWRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-4-18-12-21(17-5-6-20(24)16(2)11-17)27-30(18)15-22(31)28-7-9-29(10-8-28)23-25-13-19(32-3)14-26-23/h5-6,11-14H,4,7-10,15H2,1-3H3.
What are the key properties of 2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone?
2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone has a molecular weight of 438.51 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-3-(4-fluoro-3-methylphenyl)pyrazol-1-yl]-1-[4-(5-methoxypyrimidin-2-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 71573225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).