2-(2-hydroxyethyl)-5-[4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]phenyl]-1H-pyrazol-3-one

C16H18N4O4 — CID 139222385

IUPAC2-(2-hydroxyethyl)-5-[4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]phenyl]-1H-pyrazol-3-one
SMILESO=c1cc(-c2ccc(-c3cc(=O)n(CCO)[nH]3)cc2)[nH]n1CCO
InChIInChI=1S/C16H18N4O4/c21-7-5-19-15(23)9-13(17-19)11-1-2-12(4-3-11)14-10-16(24)20(18-14)6-8-22/h1-4,9-10,17-18,21-22H,5-8H2
InChIKeyHNNLHCFGGAUSIQ-UHFFFAOYSA-N
MW330.34 g/mol
LogP-0.02
Rot. Bonds6

About 2-(2-hydroxyethyl)-5-[4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]phenyl]-1H-pyrazol-3-one

2-(2-hydroxyethyl)-5-[4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]phenyl]-1H-pyrazol-3-one (PubChem CID 139222385) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-5-[4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]phenyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-5-[4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]phenyl]-1H-pyrazol-3-one
PubChem CID139222385
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name2-(2-hydroxyethyl)-5-[4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]phenyl]-1H-pyrazol-3-one
SMILESO=c1cc(-c2ccc(-c3cc(=O)n(CCO)[nH]3)cc2)[nH]n1CCO
InChIInChI=1S/C16H18N4O4/c21-7-5-19-15(23)9-13(17-19)11-1-2-12(4-3-11)14-10-16(24)20(18-14)6-8-22/h1-4,9-10,17-18,21-22H,5-8H2
InChIKeyHNNLHCFGGAUSIQ-UHFFFAOYSA-N
XLogP-0.02
TPSA116.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 5-0.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-5-[4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]phenyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(2-hydroxyethyl)-5-[4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]phenyl]-1H-pyrazol-3-one (CID 139222385) is 2-(2-hydroxyethyl)-5-[4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]phenyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2-hydroxyethyl)-5-[4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]phenyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(2-hydroxyethyl)-5-[4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]phenyl]-1H-pyrazol-3-one is O=c1cc(-c2ccc(-c3cc(=O)n(CCO)[nH]3)cc2)[nH]n1CCO.
What is the InChIKey of 2-(2-hydroxyethyl)-5-[4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]phenyl]-1H-pyrazol-3-one?
The InChIKey is HNNLHCFGGAUSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c21-7-5-19-15(23)9-13(17-19)11-1-2-12(4-3-11)14-10-16(24)20(18-14)6-8-22/h1-4,9-10,17-18,21-22H,5-8H2.
What are the key properties of 2-(2-hydroxyethyl)-5-[4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]phenyl]-1H-pyrazol-3-one?
2-(2-hydroxyethyl)-5-[4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]phenyl]-1H-pyrazol-3-one has a molecular weight of 330.34 g/mol, XLogP of -0.02, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-5-[4-[2-(2-hydroxyethyl)-3-oxo-1H-pyrazol-5-yl]phenyl]-1H-pyrazol-3-one is sourced from PubChem (CID 139222385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).