2-tert-butyl-3-hydroxy-4-(2-hydroxyethyl)-1H-pyrazol-5-one

C9H16N2O3 — CID 117123242

IUPAC2-tert-butyl-3-hydroxy-4-(2-hydroxyethyl)-1H-pyrazol-5-one
SMILESCC(C)(C)n1[nH]c(=O)c(CCO)c1O
InChIInChI=1S/C9H16N2O3/c1-9(2,3)11-8(14)6(4-5-12)7(13)10-11/h12,14H,4-5H2,1-3H3,(H,10,13)
InChIKeyCNOAFLQNOSZBML-UHFFFAOYSA-N
MW200.24 g/mol
LogP0.17
Rot. Bonds2

About 2-tert-butyl-3-hydroxy-4-(2-hydroxyethyl)-1H-pyrazol-5-one

2-tert-butyl-3-hydroxy-4-(2-hydroxyethyl)-1H-pyrazol-5-one (PubChem CID 117123242) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-tert-butyl-3-hydroxy-4-(2-hydroxyethyl)-1H-pyrazol-5-one.

Molecular Properties

Compound Name2-tert-butyl-3-hydroxy-4-(2-hydroxyethyl)-1H-pyrazol-5-one
PubChem CID117123242
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name2-tert-butyl-3-hydroxy-4-(2-hydroxyethyl)-1H-pyrazol-5-one
SMILESCC(C)(C)n1[nH]c(=O)c(CCO)c1O
InChIInChI=1S/C9H16N2O3/c1-9(2,3)11-8(14)6(4-5-12)7(13)10-11/h12,14H,4-5H2,1-3H3,(H,10,13)
InChIKeyCNOAFLQNOSZBML-UHFFFAOYSA-N
XLogP0.17
TPSA78.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-hydroxy-4-(2-hydroxyethyl)-1H-pyrazol-5-one?
The IUPAC name of 2-tert-butyl-3-hydroxy-4-(2-hydroxyethyl)-1H-pyrazol-5-one (CID 117123242) is 2-tert-butyl-3-hydroxy-4-(2-hydroxyethyl)-1H-pyrazol-5-one.
What is the SMILES notation for 2-tert-butyl-3-hydroxy-4-(2-hydroxyethyl)-1H-pyrazol-5-one?
The canonical SMILES for 2-tert-butyl-3-hydroxy-4-(2-hydroxyethyl)-1H-pyrazol-5-one is CC(C)(C)n1[nH]c(=O)c(CCO)c1O.
What is the InChIKey of 2-tert-butyl-3-hydroxy-4-(2-hydroxyethyl)-1H-pyrazol-5-one?
The InChIKey is CNOAFLQNOSZBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-9(2,3)11-8(14)6(4-5-12)7(13)10-11/h12,14H,4-5H2,1-3H3,(H,10,13).
What are the key properties of 2-tert-butyl-3-hydroxy-4-(2-hydroxyethyl)-1H-pyrazol-5-one?
2-tert-butyl-3-hydroxy-4-(2-hydroxyethyl)-1H-pyrazol-5-one has a molecular weight of 200.24 g/mol, XLogP of 0.17, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-hydroxy-4-(2-hydroxyethyl)-1H-pyrazol-5-one is sourced from PubChem (CID 117123242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).