2-(4-chloro-2-fluorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one

C20H22ClFN6O — CID 66504306

IUPAC2-(4-chloro-2-fluorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one
SMILESCCN1CCN(c2ncc(-c3cc(=O)n(-c4ccc(Cl)cc4F)[nH]3)c(C)n2)CC1
InChIInChI=1S/C20H22ClFN6O/c1-3-26-6-8-27(9-7-26)20-23-12-15(13(2)24-20)17-11-19(29)28(25-17)18-5-4-14(21)10-16(18)22/h4-5,10-12,25H,3,6-9H2,1-2H3
InChIKeyNUAZVWXLXGYHSB-UHFFFAOYSA-N
MW416.89 g/mol
LogP2.87
Rot. Bonds4

About 2-(4-chloro-2-fluorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one

2-(4-chloro-2-fluorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one (PubChem CID 66504306) has the molecular formula C20H22ClFN6O and a molecular weight of 416.89 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one
PubChem CID66504306
Molecular FormulaC20H22ClFN6O
Molecular Weight416.89 g/mol
Exact Mass416.15
IUPAC Name2-(4-chloro-2-fluorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one
SMILESCCN1CCN(c2ncc(-c3cc(=O)n(-c4ccc(Cl)cc4F)[nH]3)c(C)n2)CC1
InChIInChI=1S/C20H22ClFN6O/c1-3-26-6-8-27(9-7-26)20-23-12-15(13(2)24-20)17-11-19(29)28(25-17)18-5-4-14(21)10-16(18)22/h4-5,10-12,25H,3,6-9H2,1-2H3
InChIKeyNUAZVWXLXGYHSB-UHFFFAOYSA-N
XLogP2.87
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.89
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one (CID 66504306) is 2-(4-chloro-2-fluorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one is CCN1CCN(c2ncc(-c3cc(=O)n(-c4ccc(Cl)cc4F)[nH]3)c(C)n2)CC1.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one?
The InChIKey is NUAZVWXLXGYHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN6O/c1-3-26-6-8-27(9-7-26)20-23-12-15(13(2)24-20)17-11-19(29)28(25-17)18-5-4-14(21)10-16(18)22/h4-5,10-12,25H,3,6-9H2,1-2H3.
What are the key properties of 2-(4-chloro-2-fluorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one?
2-(4-chloro-2-fluorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one has a molecular weight of 416.89 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 66504306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).