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

C20H23ClN6O — CID 66504213

IUPAC2-(4-chlorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one
SMILESCCN1CCN(c2ncc(-c3cc(=O)n(-c4ccc(Cl)cc4)[nH]3)c(C)n2)CC1
InChIInChI=1S/C20H23ClN6O/c1-3-25-8-10-26(11-9-25)20-22-13-17(14(2)23-20)18-12-19(28)27(24-18)16-6-4-15(21)5-7-16/h4-7,12-13,24H,3,8-11H2,1-2H3
InChIKeyGLZZPRBATCMREE-UHFFFAOYSA-N
MW398.90 g/mol
LogP2.73
Rot. Bonds4

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

2-(4-chlorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one (PubChem CID 66504213) has the molecular formula C20H23ClN6O and a molecular weight of 398.90 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one
PubChem CID66504213
Molecular FormulaC20H23ClN6O
Molecular Weight398.90 g/mol
Exact Mass398.16
IUPAC Name2-(4-chlorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one
SMILESCCN1CCN(c2ncc(-c3cc(=O)n(-c4ccc(Cl)cc4)[nH]3)c(C)n2)CC1
InChIInChI=1S/C20H23ClN6O/c1-3-25-8-10-26(11-9-25)20-22-13-17(14(2)23-20)18-12-19(28)27(24-18)16-6-4-15(21)5-7-16/h4-7,12-13,24H,3,8-11H2,1-2H3
InChIKeyGLZZPRBATCMREE-UHFFFAOYSA-N
XLogP2.73
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one?
The IUPAC name of 2-(4-chlorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one (CID 66504213) is 2-(4-chlorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one is CCN1CCN(c2ncc(-c3cc(=O)n(-c4ccc(Cl)cc4)[nH]3)c(C)n2)CC1.
What is the InChIKey of 2-(4-chlorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one?
The InChIKey is GLZZPRBATCMREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O/c1-3-25-8-10-26(11-9-25)20-22-13-17(14(2)23-20)18-12-19(28)27(24-18)16-6-4-15(21)5-7-16/h4-7,12-13,24H,3,8-11H2,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one?
2-(4-chlorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one has a molecular weight of 398.90 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-[2-(4-ethylpiperazin-1-yl)-4-methylpyrimidin-5-yl]-1H-pyrazol-3-one is sourced from PubChem (CID 66504213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).