2-(2-hydroxyethyl)-4-[3-hydroxy-1-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)propyl]-5-methyl-1H-pyrazol-3-one

C13H18N4O4 — CID 70170451

IUPAC2-(2-hydroxyethyl)-4-[3-hydroxy-1-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)propyl]-5-methyl-1H-pyrazol-3-one
SMILESCC1=NNC(=O)C1=C(CCO)c1c(C)[nH]n(CCO)c1=O
InChIInChI=1S/C13H18N4O4/c1-7-10(12(20)15-14-7)9(3-5-18)11-8(2)16-17(4-6-19)13(11)21/h16,18-19H,3-6H2,1-2H3,(H,15,20)
InChIKeyGLBGPMRSOGQZIV-UHFFFAOYSA-N
MW294.31 g/mol
LogP-0.88
Rot. Bonds5

About 2-(2-hydroxyethyl)-4-[3-hydroxy-1-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)propyl]-5-methyl-1H-pyrazol-3-one

2-(2-hydroxyethyl)-4-[3-hydroxy-1-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)propyl]-5-methyl-1H-pyrazol-3-one (PubChem CID 70170451) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-4-[3-hydroxy-1-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)propyl]-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-4-[3-hydroxy-1-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)propyl]-5-methyl-1H-pyrazol-3-one
PubChem CID70170451
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name2-(2-hydroxyethyl)-4-[3-hydroxy-1-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)propyl]-5-methyl-1H-pyrazol-3-one
SMILESCC1=NNC(=O)C1=C(CCO)c1c(C)[nH]n(CCO)c1=O
InChIInChI=1S/C13H18N4O4/c1-7-10(12(20)15-14-7)9(3-5-18)11-8(2)16-17(4-6-19)13(11)21/h16,18-19H,3-6H2,1-2H3,(H,15,20)
InChIKeyGLBGPMRSOGQZIV-UHFFFAOYSA-N
XLogP-0.88
TPSA119.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 5-0.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-4-[3-hydroxy-1-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)propyl]-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(2-hydroxyethyl)-4-[3-hydroxy-1-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)propyl]-5-methyl-1H-pyrazol-3-one (CID 70170451) is 2-(2-hydroxyethyl)-4-[3-hydroxy-1-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)propyl]-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2-hydroxyethyl)-4-[3-hydroxy-1-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)propyl]-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(2-hydroxyethyl)-4-[3-hydroxy-1-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)propyl]-5-methyl-1H-pyrazol-3-one is CC1=NNC(=O)C1=C(CCO)c1c(C)[nH]n(CCO)c1=O.
What is the InChIKey of 2-(2-hydroxyethyl)-4-[3-hydroxy-1-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)propyl]-5-methyl-1H-pyrazol-3-one?
The InChIKey is GLBGPMRSOGQZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c1-7-10(12(20)15-14-7)9(3-5-18)11-8(2)16-17(4-6-19)13(11)21/h16,18-19H,3-6H2,1-2H3,(H,15,20).
What are the key properties of 2-(2-hydroxyethyl)-4-[3-hydroxy-1-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)propyl]-5-methyl-1H-pyrazol-3-one?
2-(2-hydroxyethyl)-4-[3-hydroxy-1-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)propyl]-5-methyl-1H-pyrazol-3-one has a molecular weight of 294.31 g/mol, XLogP of -0.88, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-4-[3-hydroxy-1-(3-methyl-5-oxo-1H-pyrazol-4-ylidene)propyl]-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 70170451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).